2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide

C31H26BrCl2N3O5S — CID 100794607

About 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide (PubChem CID 100794607) has the molecular formula C31H26BrCl2N3O5S and a molecular weight of 703.44 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide
• PubChem CID: 100794607
• Molecular Formula: C31H26BrCl2N3O5S
• Molecular Weight: 703.44 g/mol
• Exact Mass: 701.02
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide
• SMILES: COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(Cc4ccc(Cl)c(Cl)c4)S(=O)(=O)c4ccc(Br)cc4)cc32)cc1
• InChI: InChI=1S/C31H26BrCl2N3O5S/c1-42-25-9-4-22(5-10-25)31(39)37-15-14-21-3-8-24(17-29(21)37)35-30(38)19-36(18-20-2-13-27(33)28(34)16-20)43(40,41)26-11-6-23(32)7-12-26/h2-13,16-17H,14-15,18-19H2,1H3,(H,35,38)
• InChIKey: MHEIJHUSKPPXDM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.44
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide (CID 100794607) is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide is COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(Cc4ccc(Cl)c(Cl)c4)S(=O)(=O)c4ccc(Br)cc4)cc32)cc1.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide?

The InChIKey is MHEIJHUSKPPXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrCl2N3O5S/c1-42-25-9-4-22(5-10-25)31(39)37-15-14-21-3-8-24(17-29(21)37)35-30(38)19-36(18-20-2-13-27(33)28(34)16-20)43(40,41)26-11-6-23(32)7-12-26/h2-13,16-17H,14-15,18-19H2,1H3,(H,35,38).

What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide?

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide has a molecular weight of 703.44 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide is sourced from PubChem (CID 100794607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).