1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide

C30H31N3O5S — CID 15013749

IUPAC1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(C(=O)NCC3CCCC3)cc21
InChIInChI=1S/C30H31N3O5S/c1-38-28-18-24(30(35)32-39(36,37)26-9-3-2-4-10-26)13-14-25(28)20-33-16-15-22-11-12-23(17-27(22)33)29(34)31-19-21-7-5-6-8-21/h2-4,9-18,21H,5-8,19-20H2,1H3,(H,31,34)(H,32,35)
InChIKeyQCTJTVNREKXYNV-UHFFFAOYSA-N
MW545.66 g/mol
LogP4.74
Rot. Bonds9

About 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide

1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide (PubChem CID 15013749) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide.

Molecular Properties

Compound Name1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide
PubChem CID15013749
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC Name1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(C(=O)NCC3CCCC3)cc21
InChIInChI=1S/C30H31N3O5S/c1-38-28-18-24(30(35)32-39(36,37)26-9-3-2-4-10-26)13-14-25(28)20-33-16-15-22-11-12-23(17-27(22)33)29(34)31-19-21-7-5-6-8-21/h2-4,9-18,21H,5-8,19-20H2,1H3,(H,31,34)(H,32,35)
InChIKeyQCTJTVNREKXYNV-UHFFFAOYSA-N
XLogP4.74
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide?
The IUPAC name of 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide (CID 15013749) is 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide.
What is the SMILES notation for 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide?
The canonical SMILES for 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(C(=O)NCC3CCCC3)cc21.
What is the InChIKey of 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide?
The InChIKey is QCTJTVNREKXYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-38-28-18-24(30(35)32-39(36,37)26-9-3-2-4-10-26)13-14-25(28)20-33-16-15-22-11-12-23(17-27(22)33)29(34)31-19-21-7-5-6-8-21/h2-4,9-18,21H,5-8,19-20H2,1H3,(H,31,34)(H,32,35).
What are the key properties of 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide?
1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-N-(cyclopentylmethyl)indole-6-carboxamide is sourced from PubChem (CID 15013749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).