(3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide

C28H25BrCl2N4O3 — CID 174575285

About (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide

(3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide (PubChem CID 174575285) has the molecular formula C28H25BrCl2N4O3 and a molecular weight of 616.34 g/mol. Its IUPAC name is (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide
• PubChem CID: 174575285
• Molecular Formula: C28H25BrCl2N4O3
• Molecular Weight: 616.34 g/mol
• Exact Mass: 614.05
• IUPAC Name: (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide
• SMILES: NC(=O)[C@H]1CCCN(C(=O)c2ccc(Br)cc2NC2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1
• InChI: InChI=1S/C28H25BrCl2N4O3/c29-18-6-8-21(26(37)35-10-2-4-17(15-35)25(32)36)23(12-18)34-28(14-16-3-1-5-19(30)11-16)22-9-7-20(31)13-24(22)33-27(28)38/h1,3,5-9,11-13,17,34H,2,4,10,14-15H2,(H2,32,36)(H,33,38)/t17-,28?/m0/s1
• InChIKey: CIMJRJNEDVVNDR-FQSKIORSSA-N
• XLogP: 5.60
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.34
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide (CID 174575285) is (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)c2ccc(Br)cc2NC2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1.

What is the InChIKey of (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide?

The InChIKey is CIMJRJNEDVVNDR-FQSKIORSSA-N. The full InChI is InChI=1S/C28H25BrCl2N4O3/c29-18-6-8-21(26(37)35-10-2-4-17(15-35)25(32)36)23(12-18)34-28(14-16-3-1-5-19(30)11-16)22-9-7-20(31)13-24(22)33-27(28)38/h1,3,5-9,11-13,17,34H,2,4,10,14-15H2,(H2,32,36)(H,33,38)/t17-,28?/m0/s1.

What are the key properties of (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide?

(3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide has a molecular weight of 616.34 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 174575285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).