N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide

C32H26ClN5O3 — CID 156631231

About N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide

N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 156631231) has the molecular formula C32H26ClN5O3 and a molecular weight of 564.05 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
• PubChem CID: 156631231
• Molecular Formula: C32H26ClN5O3
• Molecular Weight: 564.05 g/mol
• Exact Mass: 563.17
• IUPAC Name: N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
• SMILES: COc1ccc2c(c1)c(CC(=O)Nc1cccc(Nc3nc4ccccc4[nH]3)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H26ClN5O3/c1-19-25(26-17-24(41-2)14-15-29(26)38(19)31(40)20-10-12-21(33)13-11-20)18-30(39)34-22-6-5-7-23(16-22)35-32-36-27-8-3-4-9-28(27)37-32/h3-17H,18H2,1-2H3,(H,34,39)(H2,35,36,37)
• InChIKey: GPUJCPFUHVHAQN-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.05
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide (CID 156631231) is N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide.

What is the SMILES notation for N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(=O)Nc1cccc(Nc3nc4ccccc4[nH]3)c1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?

The InChIKey is GPUJCPFUHVHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN5O3/c1-19-25(26-17-24(41-2)14-15-29(26)38(19)31(40)20-10-12-21(33)13-11-20)18-30(39)34-22-6-5-7-23(16-22)35-32-36-27-8-3-4-9-28(27)37-32/h3-17H,18H2,1-2H3,(H,34,39)(H2,35,36,37).

What are the key properties of N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide?

N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 564.05 g/mol, XLogP of 7.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-benzimidazol-2-ylamino)phenyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 156631231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).