5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide

C35H37N3O5S — CID 58622338

About 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide

5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide (PubChem CID 58622338) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide
• PubChem CID: 58622338
• Molecular Formula: C35H37N3O5S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.25
• IUPAC Name: 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2-c2ccccc2)cc1OC
• InChI: InChI=1S/C35H37N3O5S/c1-35(2,3)25-12-15-27(16-13-25)44(40,41)38-26-14-17-29-28(22-26)32(24-9-7-6-8-10-24)33(37-29)34(39)36-20-19-23-11-18-30(42-4)31(21-23)43-5/h6-18,21-22,37-38H,19-20H2,1-5H3,(H,36,39)
• InChIKey: LSGVIQLGKQTOSL-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 109.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide?

The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide (CID 58622338) is 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide.

What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide?

The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide is COc1ccc(CCNC(=O)c2[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2-c2ccccc2)cc1OC.

What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide?

The InChIKey is LSGVIQLGKQTOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-35(2,3)25-12-15-27(16-13-25)44(40,41)38-26-14-17-29-28(22-26)32(24-9-7-6-8-10-24)33(37-29)34(39)36-20-19-23-11-18-30(42-4)31(21-23)43-5/h6-18,21-22,37-38H,19-20H2,1-5H3,(H,36,39).

What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide?

5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 611.76 g/mol, XLogP of 6.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 58622338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).