butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate

C116H122F6N18O13S — CID 160990003

IUPACbutyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate
SMILESCCCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3cc(OC)ccc3n2CC)cc1.CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(N2CCN(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.COC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O3.C25H21N3O3.C21H26F3N5O2.C21H25F3N4O2.C21H23N3O3S/c1-3-4-15-34-28(32)30-22-12-8-11-21(16-22)27-25(18-29)24-14-13-23(33-2)17-26(24)31(27)19-20-9-6-5-7-10-20;1-30-20-11-12-21-22(15-26)24(18-9-6-10-19(13-18)27-25(29)31-2)28(23(21)14-20)16-17-7-4-3-5-8-17;1-5-29-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(29)27-8-10-28(11-9-27)26-19(30)31-20(2,3)4;1-5-28-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(28)26-8-10-27(11-9-26)19(29)30-20(2,3)4;1-4-12-28(25,26)23-16-8-6-15(7-9-16)21-19(14-22)18-13-17(27-3)10-11-20(18)24(21)5-2/h5-14,16-17H,3-4,15,19H2,1-2H3,(H,30,32);3-14H,16H2,1-2H3,(H,27,29);6-7,12H,5,8-11H2,1-4H3,(H,26,30);6-7,12H,5,8-11H2,1-4H3;6-11,13,23H,4-5,12H2,1-3H3
InChIKeyTUMLGTHFZTUPFZ-UHFFFAOYSA-N
MW2122.42 g/mol
LogP25.08
Rot. Bonds25

About butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate

butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate (PubChem CID 160990003) has the molecular formula C116H122F6N18O13S and a molecular weight of 2122.42 g/mol. Its IUPAC name is butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate
PubChem CID160990003
Molecular FormulaC116H122F6N18O13S
Molecular Weight2122.42 g/mol
Exact Mass2120.91
IUPAC Namebutyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate
SMILESCCCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3cc(OC)ccc3n2CC)cc1.CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(N2CCN(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.COC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O3.C25H21N3O3.C21H26F3N5O2.C21H25F3N4O2.C21H23N3O3S/c1-3-4-15-34-28(32)30-22-12-8-11-21(16-22)27-25(18-29)24-14-13-23(33-2)17-26(24)31(27)19-20-9-6-5-7-10-20;1-30-20-11-12-21-22(15-26)24(18-9-6-10-19(13-18)27-25(29)31-2)28(23(21)14-20)16-17-7-4-3-5-8-17;1-5-29-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(29)27-8-10-28(11-9-27)26-19(30)31-20(2,3)4;1-5-28-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(28)26-8-10-27(11-9-26)19(29)30-20(2,3)4;1-4-12-28(25,26)23-16-8-6-15(7-9-16)21-19(14-22)18-13-17(27-3)10-11-20(18)24(21)5-2/h5-14,16-17H,3-4,15,19H2,1-2H3,(H,30,32);3-14H,16H2,1-2H3,(H,27,29);6-7,12H,5,8-11H2,1-4H3,(H,26,30);6-7,12H,5,8-11H2,1-4H3;6-11,13,23H,4-5,12H2,1-3H3
InChIKeyTUMLGTHFZTUPFZ-UHFFFAOYSA-N
XLogP25.08
TPSA371.71 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms154
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002122.42
LogP ≤ 525.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate?
The IUPAC name of butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate (CID 160990003) is butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate is CCCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3cc(OC)ccc3n2CC)cc1.CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(N2CCN(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.COC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.
What is the InChIKey of butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate?
The InChIKey is TUMLGTHFZTUPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3.C25H21N3O3.C21H26F3N5O2.C21H25F3N4O2.C21H23N3O3S/c1-3-4-15-34-28(32)30-22-12-8-11-21(16-22)27-25(18-29)24-14-13-23(33-2)17-26(24)31(27)19-20-9-6-5-7-10-20;1-30-20-11-12-21-22(15-26)24(18-9-6-10-19(13-18)27-25(29)31-2)28(23(21)14-20)16-17-7-4-3-5-8-17;1-5-29-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(29)27-8-10-28(11-9-27)26-19(30)31-20(2,3)4;1-5-28-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(28)26-8-10-27(11-9-26)19(29)30-20(2,3)4;1-4-12-28(25,26)23-16-8-6-15(7-9-16)21-19(14-22)18-13-17(27-3)10-11-20(18)24(21)5-2/h5-14,16-17H,3-4,15,19H2,1-2H3,(H,30,32);3-14H,16H2,1-2H3,(H,27,29);6-7,12H,5,8-11H2,1-4H3,(H,26,30);6-7,12H,5,8-11H2,1-4H3;6-11,13,23H,4-5,12H2,1-3H3.
What are the key properties of butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate?
butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate has a molecular weight of 2122.42 g/mol, XLogP of 25.08, 25 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazin-1-yl]carbamate;N-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]propane-1-sulfonamide;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 160990003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).