4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid

C32H30BrCl2N3O5S — CID 142454057

About 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid (PubChem CID 142454057) has the molecular formula C32H30BrCl2N3O5S and a molecular weight of 719.49 g/mol. Its IUPAC name is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 142454057
• Molecular Formula: C32H30BrCl2N3O5S
• Molecular Weight: 719.49 g/mol
• Exact Mass: 717.05
• IUPAC Name: 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Sc5ccc(Cl)c(Cl)c5)cc43)cc2)CC1
• InChI: InChI=1S/C32H30BrCl2N3O5S/c1-32(2,3)43-31(42)37-12-10-36(11-13-37)29(39)20-6-4-19(5-7-20)18-38-27-16-22(44-21-8-9-25(34)26(35)15-21)14-24(33)23(27)17-28(38)30(40)41/h4-9,14-17H,10-13,18H2,1-3H3,(H,40,41)
• InChIKey: QRXNLRBSGZZETE-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.49
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid?

The IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid (CID 142454057) is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid.

What is the SMILES notation for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid?

The canonical SMILES for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Sc5ccc(Cl)c(Cl)c5)cc43)cc2)CC1.

What is the InChIKey of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid?

The InChIKey is QRXNLRBSGZZETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrCl2N3O5S/c1-32(2,3)43-31(42)37-12-10-36(11-13-37)29(39)20-6-4-19(5-7-20)18-38-27-16-22(44-21-8-9-25(34)26(35)15-21)14-24(33)23(27)17-28(38)30(40)41/h4-9,14-17H,10-13,18H2,1-3H3,(H,40,41).

What are the key properties of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid?

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 719.49 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 142454057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).