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

C29H32Cl2N4O3S — CID 11512657

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

5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide (PubChem CID 11512657) has the molecular formula C29H32Cl2N4O3S and a molecular weight of 587.57 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide
• PubChem CID: 11512657
• Molecular Formula: C29H32Cl2N4O3S
• Molecular Weight: 587.57 g/mol
• Exact Mass: 586.16
• IUPAC Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide
• SMILES: CN(C)CCNC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H32Cl2N4O3S/c1-29(2,3)18-6-10-21(11-7-18)39(37,38)34-20-9-13-25-23(17-20)26(22-12-8-19(30)16-24(22)31)27(33-25)28(36)32-14-15-35(4)5/h6-13,16-17,33-34H,14-15H2,1-5H3,(H,32,36)
• InChIKey: MWZMBGHIAZCSRX-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide (CID 11512657) is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide.

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

The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide is CN(C)CCNC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccc(Cl)cc1Cl.

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

The InChIKey is MWZMBGHIAZCSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3S/c1-29(2,3)18-6-10-21(11-7-18)39(37,38)34-20-9-13-25-23(17-20)26(22-12-8-19(30)16-24(22)31)27(33-25)28(36)32-14-15-35(4)5/h6-13,16-17,33-34H,14-15H2,1-5H3,(H,32,36).

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

5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide has a molecular weight of 587.57 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11512657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).