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

C37H44N4O6S — CID 15013791

IUPACN-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(CC(C)C(=O)N(C)C)c2ccc(C(=O)NCC3CCCC3)cc21
InChIInChI=1S/C37H44N4O6S/c1-24-10-6-9-13-34(24)48(45,46)39-36(43)28-14-15-29(33(20-28)47-5)22-41-23-30(18-25(2)37(44)40(3)4)31-17-16-27(19-32(31)41)35(42)38-21-26-11-7-8-12-26/h6,9-10,13-17,19-20,23,25-26H,7-8,11-12,18,21-22H2,1-5H3,(H,38,42)(H,39,43)
InChIKeyWKOYONPYWUNAHK-UHFFFAOYSA-N
MW672.85 g/mol
LogP5.31
Rot. Bonds12

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

N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide (PubChem CID 15013791) has the molecular formula C37H44N4O6S and a molecular weight of 672.85 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
PubChem CID15013791
Molecular FormulaC37H44N4O6S
Molecular Weight672.85 g/mol
Exact Mass672.30
IUPAC NameN-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(CC(C)C(=O)N(C)C)c2ccc(C(=O)NCC3CCCC3)cc21
InChIInChI=1S/C37H44N4O6S/c1-24-10-6-9-13-34(24)48(45,46)39-36(43)28-14-15-29(33(20-28)47-5)22-41-23-30(18-25(2)37(44)40(3)4)31-17-16-27(19-32(31)41)35(42)38-21-26-11-7-8-12-26/h6,9-10,13-17,19-20,23,25-26H,7-8,11-12,18,21-22H2,1-5H3,(H,38,42)(H,39,43)
InChIKeyWKOYONPYWUNAHK-UHFFFAOYSA-N
XLogP5.31
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The IUPAC name of N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide (CID 15013791) is N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide.
What is the SMILES notation for N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The canonical SMILES for N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(CC(C)C(=O)N(C)C)c2ccc(C(=O)NCC3CCCC3)cc21.
What is the InChIKey of N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
The InChIKey is WKOYONPYWUNAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O6S/c1-24-10-6-9-13-34(24)48(45,46)39-36(43)28-14-15-29(33(20-28)47-5)22-41-23-30(18-25(2)37(44)40(3)4)31-17-16-27(19-32(31)41)35(42)38-21-26-11-7-8-12-26/h6,9-10,13-17,19-20,23,25-26H,7-8,11-12,18,21-22H2,1-5H3,(H,38,42)(H,39,43).
What are the key properties of N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide?
N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide has a molecular weight of 672.85 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 15013791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).