6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea

C224H267ClFN27O5S — CID 158715707

IUPAC6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
SMILESC#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cc1.C#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cn1.CCCc1ccc2c(c1)cc(C#CCNC(=O)c1ccc(C#N)cc1)n2CC.CCn1c(C#CCNC(=O)Nc2ccccc2)cc2cc(CCC3CCN(C)CC3)ccc21.CCn1c(C#CCNC(=O)c2ccc(C)cc2)cc2cc(CNC)ccc21.CCn1c(C#CCNc2ccc(C(C)(C)C)nc2)cc2cc(CCC3CCN(S(C)(=O)=O)CC3)ccc21.CCn1c(C#CCNc2ccc(C)c(F)c2)cc2cc(CCC3CCN(C)CC3)ccc21.Cc1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CCCl)cc1
InChIInChI=1S/C32H39N3.C31H38N4.C30H40N4O2S.C28H34ClN3.C28H34FN3.C28H34N4O.C24H23N3O.C23H25N3O/c1-6-32(3,4)28-13-15-29(16-14-28)33-20-8-9-30-24-27-23-26(12-17-31(27)35(30)7-2)11-10-25-18-21-34(5)22-19-25;1-6-31(3,4)30-15-13-27(23-33-30)32-18-8-9-28-22-26-21-25(12-14-29(26)35(28)7-2)11-10-24-16-19-34(5)20-17-24;1-6-34-27(8-7-17-31-26-12-14-29(32-22-26)30(2,3)4)21-25-20-24(11-13-28(25)34)10-9-23-15-18-33(19-16-23)37(5,35)36;1-22-5-10-26(11-6-22)30-16-3-4-27-21-25-20-24(9-12-28(25)32(27)19-15-29)8-7-23-13-17-31(2)18-14-23;1-4-32-26(6-5-15-30-25-11-7-21(2)27(29)20-25)19-24-18-23(10-12-28(24)32)9-8-22-13-16-31(3)17-14-22;1-3-32-26(10-7-17-29-28(33)30-25-8-5-4-6-9-25)21-24-20-23(13-14-27(24)32)12-11-22-15-18-31(2)19-16-22;1-3-6-18-10-13-23-21(15-18)16-22(27(23)4-2)7-5-14-26-24(28)20-11-8-19(17-25)9-12-20;1-4-26-21(15-20-14-18(16-24-3)9-12-22(20)26)6-5-13-25-23(27)19-10-7-17(2)8-11-19/h1,12-17,23-25,33H,7,10-11,18-22H2,2-5H3;1,12-15,21-24,32H,7,10-11,16-20H2,2-5H3;11-14,20-23,31H,6,9-10,15-19H2,1-5H3;5-6,9-12,20-21,23,30H,7-8,13-19H2,1-2H3;7,10-12,18-20,22,30H,4,8-9,13-17H2,1-3H3;4-6,8-9,13-14,20-22H,3,11-12,15-19H2,1-2H3,(H2,29,30,33);8-13,15-16H,3-4,6,14H2,1-2H3,(H,26,28);7-12,14-15,24H,4,13,16H2,1-3H3,(H,25,27)
InChIKeyIJGYPNQQXQFYQJ-UHFFFAOYSA-N
MW3504.30 g/mol
LogP42.06
Rot. Bonds50

About 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea

6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea (PubChem CID 158715707) has the molecular formula C224H267ClFN27O5S and a molecular weight of 3504.30 g/mol. Its IUPAC name is 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea.

Molecular Properties

Compound Name6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
PubChem CID158715707
Molecular FormulaC224H267ClFN27O5S
Molecular Weight3504.30 g/mol
Exact Mass3501.09
IUPAC Name6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
SMILESC#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cc1.C#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cn1.CCCc1ccc2c(c1)cc(C#CCNC(=O)c1ccc(C#N)cc1)n2CC.CCn1c(C#CCNC(=O)Nc2ccccc2)cc2cc(CCC3CCN(C)CC3)ccc21.CCn1c(C#CCNC(=O)c2ccc(C)cc2)cc2cc(CNC)ccc21.CCn1c(C#CCNc2ccc(C(C)(C)C)nc2)cc2cc(CCC3CCN(S(C)(=O)=O)CC3)ccc21.CCn1c(C#CCNc2ccc(C)c(F)c2)cc2cc(CCC3CCN(C)CC3)ccc21.Cc1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CCCl)cc1
InChIInChI=1S/C32H39N3.C31H38N4.C30H40N4O2S.C28H34ClN3.C28H34FN3.C28H34N4O.C24H23N3O.C23H25N3O/c1-6-32(3,4)28-13-15-29(16-14-28)33-20-8-9-30-24-27-23-26(12-17-31(27)35(30)7-2)11-10-25-18-21-34(5)22-19-25;1-6-31(3,4)30-15-13-27(23-33-30)32-18-8-9-28-22-26-21-25(12-14-29(26)35(28)7-2)11-10-24-16-19-34(5)20-17-24;1-6-34-27(8-7-17-31-26-12-14-29(32-22-26)30(2,3)4)21-25-20-24(11-13-28(25)34)10-9-23-15-18-33(19-16-23)37(5,35)36;1-22-5-10-26(11-6-22)30-16-3-4-27-21-25-20-24(9-12-28(25)32(27)19-15-29)8-7-23-13-17-31(2)18-14-23;1-4-32-26(6-5-15-30-25-11-7-21(2)27(29)20-25)19-24-18-23(10-12-28(24)32)9-8-22-13-16-31(3)17-14-22;1-3-32-26(10-7-17-29-28(33)30-25-8-5-4-6-9-25)21-24-20-23(13-14-27(24)32)12-11-22-15-18-31(2)19-16-22;1-3-6-18-10-13-23-21(15-18)16-22(27(23)4-2)7-5-14-26-24(28)20-11-8-19(17-25)9-12-20;1-4-26-21(15-20-14-18(16-24-3)9-12-22(20)26)6-5-13-25-23(27)19-10-7-17(2)8-11-19/h1,12-17,23-25,33H,7,10-11,18-22H2,2-5H3;1,12-15,21-24,32H,7,10-11,16-20H2,2-5H3;11-14,20-23,31H,6,9-10,15-19H2,1-5H3;5-6,9-12,20-21,23,30H,7-8,13-19H2,1-2H3;7,10-12,18-20,22,30H,4,8-9,13-17H2,1-3H3;4-6,8-9,13-14,20-22H,3,11-12,15-19H2,1-2H3,(H2,29,30,33);8-13,15-16H,3-4,6,14H2,1-2H3,(H,26,28);7-12,14-15,24H,4,13,16H2,1-3H3,(H,25,27)
InChIKeyIJGYPNQQXQFYQJ-UHFFFAOYSA-N
XLogP42.06
TPSA314.10 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds50
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003504.30
LogP ≤ 542.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;3-[4-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynylamino]phenyl]-3-methylbutan-2-one;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylbenzamide
CID 160745448
6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;3-[4-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynylamino]phenyl]-3-methylbutan-2-one;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
CID 161577113

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea?
The IUPAC name of 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea (CID 158715707) is 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea.
What is the SMILES notation for 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea?
The canonical SMILES for 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea is C#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cc1.C#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cn1.CCCc1ccc2c(c1)cc(C#CCNC(=O)c1ccc(C#N)cc1)n2CC.CCn1c(C#CCNC(=O)Nc2ccccc2)cc2cc(CCC3CCN(C)CC3)ccc21.CCn1c(C#CCNC(=O)c2ccc(C)cc2)cc2cc(CNC)ccc21.CCn1c(C#CCNc2ccc(C(C)(C)C)nc2)cc2cc(CCC3CCN(S(C)(=O)=O)CC3)ccc21.CCn1c(C#CCNc2ccc(C)c(F)c2)cc2cc(CCC3CCN(C)CC3)ccc21.Cc1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CCCl)cc1.
What is the InChIKey of 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea?
The InChIKey is IJGYPNQQXQFYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3.C31H38N4.C30H40N4O2S.C28H34ClN3.C28H34FN3.C28H34N4O.C24H23N3O.C23H25N3O/c1-6-32(3,4)28-13-15-29(16-14-28)33-20-8-9-30-24-27-23-26(12-17-31(27)35(30)7-2)11-10-25-18-21-34(5)22-19-25;1-6-31(3,4)30-15-13-27(23-33-30)32-18-8-9-28-22-26-21-25(12-14-29(26)35(28)7-2)11-10-24-16-19-34(5)20-17-24;1-6-34-27(8-7-17-31-26-12-14-29(32-22-26)30(2,3)4)21-25-20-24(11-13-28(25)34)10-9-23-15-18-33(19-16-23)37(5,35)36;1-22-5-10-26(11-6-22)30-16-3-4-27-21-25-20-24(9-12-28(25)32(27)19-15-29)8-7-23-13-17-31(2)18-14-23;1-4-32-26(6-5-15-30-25-11-7-21(2)27(29)20-25)19-24-18-23(10-12-28(24)32)9-8-22-13-16-31(3)17-14-22;1-3-32-26(10-7-17-29-28(33)30-25-8-5-4-6-9-25)21-24-20-23(13-14-27(24)32)12-11-22-15-18-31(2)19-16-22;1-3-6-18-10-13-23-21(15-18)16-22(27(23)4-2)7-5-14-26-24(28)20-11-8-19(17-25)9-12-20;1-4-26-21(15-20-14-18(16-24-3)9-12-22(20)26)6-5-13-25-23(27)19-10-7-17(2)8-11-19/h1,12-17,23-25,33H,7,10-11,18-22H2,2-5H3;1,12-15,21-24,32H,7,10-11,16-20H2,2-5H3;11-14,20-23,31H,6,9-10,15-19H2,1-5H3;5-6,9-12,20-21,23,30H,7-8,13-19H2,1-2H3;7,10-12,18-20,22,30H,4,8-9,13-17H2,1-3H3;4-6,8-9,13-14,20-22H,3,11-12,15-19H2,1-2H3,(H2,29,30,33);8-13,15-16H,3-4,6,14H2,1-2H3,(H,26,28);7-12,14-15,24H,4,13,16H2,1-3H3,(H,25,27).
What are the key properties of 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea?
6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea has a molecular weight of 3504.30 g/mol, XLogP of 42.06, 50 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-cyano-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]benzamide;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylbenzamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-fluoro-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine;1-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-3-phenylurea is sourced from PubChem (CID 158715707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).