5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate

C130H141IN18O12S2 — CID 160749018

IUPAC5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(C#N)c3c2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(C#N)cn3S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C1.N#Cc1c[nH]c2ccc(N3CCNCC3Cc3ccccc3)cc12
InChIInChI=1S/C31H32N4O4S.C30H32IN3O4S.C25H28N4O2.C24H29N3O2.C20H20N4/c1-31(2,3)39-30(36)33-16-17-34(26(22-33)18-23-10-6-4-7-11-23)25-14-15-29-28(19-25)24(20-32)21-35(29)40(37,38)27-12-8-5-9-13-27;1-30(2,3)38-29(35)32-16-17-33(24(20-32)18-22-10-6-4-7-11-22)23-14-15-28-26(19-23)27(31)21-34(28)39(36,37)25-12-8-5-9-13-25;1-25(2,3)31-24(30)28-11-12-29(21(17-28)13-18-7-5-4-6-8-18)20-9-10-23-22(14-20)19(15-26)16-27-23;1-24(2,3)29-23(28)26-13-14-27(20-9-10-22-19(16-20)11-12-25-22)21(17-26)15-18-7-5-4-6-8-18;21-12-16-13-23-20-7-6-17(11-19(16)20)24-9-8-22-14-18(24)10-15-4-2-1-3-5-15/h4-15,19,21,26H,16-18,22H2,1-3H3;4-15,19,21,24H,16-18,20H2,1-3H3;4-10,14,16,21,27H,11-13,17H2,1-3H3;4-12,16,21,25H,13-15,17H2,1-3H3;1-7,11,13,18,22-23H,8-10,14H2
InChIKeyRWOKOJAEOQNKIJ-UHFFFAOYSA-N
MW2338.71 g/mol
LogP24.17
Rot. Bonds19

About 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate

5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate (PubChem CID 160749018) has the molecular formula C130H141IN18O12S2 and a molecular weight of 2338.71 g/mol. Its IUPAC name is 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate
PubChem CID160749018
Molecular FormulaC130H141IN18O12S2
Molecular Weight2338.71 g/mol
Exact Mass2336.95
IUPAC Name5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(C#N)c3c2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(C#N)cn3S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C1.N#Cc1c[nH]c2ccc(N3CCNCC3Cc3ccccc3)cc12
InChIInChI=1S/C31H32N4O4S.C30H32IN3O4S.C25H28N4O2.C24H29N3O2.C20H20N4/c1-31(2,3)39-30(36)33-16-17-34(26(22-33)18-23-10-6-4-7-11-23)25-14-15-29-28(19-25)24(20-32)21-35(29)40(37,38)27-12-8-5-9-13-27;1-30(2,3)38-29(35)32-16-17-33(24(20-32)18-22-10-6-4-7-11-22)23-14-15-28-26(19-23)27(31)21-34(28)39(36,37)25-12-8-5-9-13-25;1-25(2,3)31-24(30)28-11-12-29(21(17-28)13-18-7-5-4-6-8-18)20-9-10-23-22(14-20)19(15-26)16-27-23;1-24(2,3)29-23(28)26-13-14-27(20-9-10-22-19(16-20)11-12-25-22)21(17-26)15-18-7-5-4-6-8-18;21-12-16-13-23-20-7-6-17(11-19(16)20)24-9-8-22-14-18(24)10-15-4-2-1-3-5-15/h4-15,19,21,26H,16-18,22H2,1-3H3;4-15,19,21,24H,16-18,20H2,1-3H3;4-10,14,16,21,27H,11-13,17H2,1-3H3;4-12,16,21,25H,13-15,17H2,1-3H3;1-7,11,13,18,22-23H,8-10,14H2
InChIKeyRWOKOJAEOQNKIJ-UHFFFAOYSA-N
XLogP24.17
TPSA343.27 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.71
LogP ≤ 524.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

1-[2-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-(methylaminomethyl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-4-(methylaminomethyl)piperidin-1-yl]ethanone;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N-methylmethanamine
CID 157272117
1-[2-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanamine;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]methanamine;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone
CID 157301954
3-[(3R,4R)-1-(benzenesulfonyl)-4-(1H-indol-3-yl)pyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;methane
CID 157501396
4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;ethane;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
CID 157573404
1-[4-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-(methylaminomethyl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N,N-dimethylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N-methylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N-methylmethanamine
CID 157582920
1-[2-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-(methylaminomethyl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N,N-dimethylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N-methylmethanamine
CID 157600400
1-[4-(1H-indol-3-yl)-2-(methylaminomethyl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-4-(methylaminomethyl)piperidin-1-yl]ethanone;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N-methylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N-methylmethanamine
CID 157832826
tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidin-4-yl]carbamate;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine;1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-amine
CID 157848880
tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;bis(5-nitro-2-pyridin-2-yl-1H-indole);bis(2-piperidin-2-yl-1H-indol-5-amine)
CID 158193499
1-[4-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-(methylaminomethyl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-4-(methylaminomethyl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N-methylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N-methylmethanamine
CID 158320028
tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 158983621
4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
CID 159446639

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate?
The IUPAC name of 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate (CID 160749018) is 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate?
The canonical SMILES for 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(C#N)c3c2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3c2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(C#N)cn3S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C1.N#Cc1c[nH]c2ccc(N3CCNCC3Cc3ccccc3)cc12.
What is the InChIKey of 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate?
The InChIKey is RWOKOJAEOQNKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S.C30H32IN3O4S.C25H28N4O2.C24H29N3O2.C20H20N4/c1-31(2,3)39-30(36)33-16-17-34(26(22-33)18-23-10-6-4-7-11-23)25-14-15-29-28(19-25)24(20-32)21-35(29)40(37,38)27-12-8-5-9-13-27;1-30(2,3)38-29(35)32-16-17-33(24(20-32)18-22-10-6-4-7-11-22)23-14-15-28-26(19-23)27(31)21-34(28)39(36,37)25-12-8-5-9-13-25;1-25(2,3)31-24(30)28-11-12-29(21(17-28)13-18-7-5-4-6-8-18)20-9-10-23-22(14-20)19(15-26)16-27-23;1-24(2,3)29-23(28)26-13-14-27(20-9-10-22-19(16-20)11-12-25-22)21(17-26)15-18-7-5-4-6-8-18;21-12-16-13-23-20-7-6-17(11-19(16)20)24-9-8-22-14-18(24)10-15-4-2-1-3-5-15/h4-15,19,21,26H,16-18,22H2,1-3H3;4-15,19,21,24H,16-18,20H2,1-3H3;4-10,14,16,21,27H,11-13,17H2,1-3H3;4-12,16,21,25H,13-15,17H2,1-3H3;1-7,11,13,18,22-23H,8-10,14H2.
What are the key properties of 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate?
5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate has a molecular weight of 2338.71 g/mol, XLogP of 24.17, 19 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylpiperazin-1-yl)-1H-indole-3-carbonitrile;tert-butyl 4-[1-(benzenesulfonyl)-3-cyanoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 4-[1-(benzenesulfonyl)-3-iodoindol-5-yl]-3-benzylpiperazine-1-carboxylate;tert-butyl 3-benzyl-4-(3-cyano-1H-indol-5-yl)piperazine-1-carboxylate;tert-butyl 3-benzyl-4-(1H-indol-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 160749018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).