N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide

C35H29BrN2O6 — CID 54695125

About N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide

N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide (PubChem CID 54695125) has the molecular formula C35H29BrN2O6 and a molecular weight of 653.53 g/mol. Its IUPAC name is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide
• PubChem CID: 54695125
• Molecular Formula: C35H29BrN2O6
• Molecular Weight: 653.53 g/mol
• Exact Mass: 652.12
• IUPAC Name: N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCc2c(C(c3cccc(Br)c3)c3c(O)c4ccccc4oc3=O)[nH]c3ccccc23)c(OC)c1
• InChI: InChI=1S/C35H29BrN2O6/c1-42-22-14-15-26(29(19-22)43-2)34(40)37-17-16-24-23-10-3-5-12-27(23)38-32(24)30(20-8-7-9-21(36)18-20)31-33(39)25-11-4-6-13-28(25)44-35(31)41/h3-15,18-19,30,38-39H,16-17H2,1-2H3,(H,37,40)
• InChIKey: FOCLVASHOMMQQH-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 113.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.53
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide?

The IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide (CID 54695125) is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide.

What is the SMILES notation for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide?

The canonical SMILES for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2c(C(c3cccc(Br)c3)c3c(O)c4ccccc4oc3=O)[nH]c3ccccc23)c(OC)c1.

What is the InChIKey of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide?

The InChIKey is FOCLVASHOMMQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN2O6/c1-42-22-14-15-26(29(19-22)43-2)34(40)37-17-16-24-23-10-3-5-12-27(23)38-32(24)30(20-8-7-9-21(36)18-20)31-33(39)25-11-4-6-13-28(25)44-35(31)41/h3-15,18-19,30,38-39H,16-17H2,1-2H3,(H,37,40).

What are the key properties of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide?

N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide has a molecular weight of 653.53 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 54695125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).