3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide

C37H45N3O5S — CID 10394412

IUPAC3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
SMILESCCC(CC)CNC(=O)c1ccc2c(CC3CCCC3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIInChI=1S/C37H45N3O5S/c1-5-26(6-2)22-38-36(41)28-17-18-32-31(19-27-12-8-9-13-27)24-40(33(32)20-28)23-30-16-15-29(21-34(30)45-4)37(42)39-46(43,44)35-14-10-7-11-25(35)3/h7,10-11,14-18,20-21,24,26-27H,5-6,8-9,12-13,19,22-23H2,1-4H3,(H,38,41)(H,39,42)
InChIKeyINLVINXKEMMCOO-UHFFFAOYSA-N
MW643.85 g/mol
LogP7.02
Rot. Bonds13

About 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide

3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide (PubChem CID 10394412) has the molecular formula C37H45N3O5S and a molecular weight of 643.85 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
PubChem CID10394412
Molecular FormulaC37H45N3O5S
Molecular Weight643.85 g/mol
Exact Mass643.31
IUPAC Name3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
SMILESCCC(CC)CNC(=O)c1ccc2c(CC3CCCC3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIInChI=1S/C37H45N3O5S/c1-5-26(6-2)22-38-36(41)28-17-18-32-31(19-27-12-8-9-13-27)24-40(33(32)20-28)23-30-16-15-29(21-34(30)45-4)37(42)39-46(43,44)35-14-10-7-11-25(35)3/h7,10-11,14-18,20-21,24,26-27H,5-6,8-9,12-13,19,22-23H2,1-4H3,(H,38,41)(H,39,42)
InChIKeyINLVINXKEMMCOO-UHFFFAOYSA-N
XLogP7.02
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The IUPAC name of 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide (CID 10394412) is 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide.
What is the SMILES notation for 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The canonical SMILES for 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide is CCC(CC)CNC(=O)c1ccc2c(CC3CCCC3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1.
What is the InChIKey of 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The InChIKey is INLVINXKEMMCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O5S/c1-5-26(6-2)22-38-36(41)28-17-18-32-31(19-27-12-8-9-13-27)24-40(33(32)20-28)23-30-16-15-29(21-34(30)45-4)37(42)39-46(43,44)35-14-10-7-11-25(35)3/h7,10-11,14-18,20-21,24,26-27H,5-6,8-9,12-13,19,22-23H2,1-4H3,(H,38,41)(H,39,42).
What are the key properties of 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide has a molecular weight of 643.85 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 10394412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).