N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide

C35H30N2O6 — CID 54695281

About N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide

N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide (PubChem CID 54695281) has the molecular formula C35H30N2O6 and a molecular weight of 574.63 g/mol. Its IUPAC name is N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide
• PubChem CID: 54695281
• Molecular Formula: C35H30N2O6
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.21
• IUPAC Name: N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide
• SMILES: COc1cccc(C(c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2OC)c2c(O)c3ccccc3oc2=O)c1
• InChI: InChI=1S/C35H30N2O6/c1-41-22-11-9-10-21(20-22)30(31-33(38)25-13-4-8-17-29(25)43-35(31)40)32-24(23-12-3-6-15-27(23)37-32)18-19-36-34(39)26-14-5-7-16-28(26)42-2/h3-17,20,30,37-38H,18-19H2,1-2H3,(H,36,39)
• InChIKey: AVNWWKNFJCUAAU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 113.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	6.15
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-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide?

The IUPAC name of N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide (CID 54695281) is N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide.

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

The canonical SMILES for N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide is COc1cccc(C(c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2OC)c2c(O)c3ccccc3oc2=O)c1.

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

The InChIKey is AVNWWKNFJCUAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O6/c1-41-22-11-9-10-21(20-22)30(31-33(38)25-13-4-8-17-29(25)43-35(31)40)32-24(23-12-3-6-15-27(23)37-32)18-19-36-34(39)26-14-5-7-16-28(26)42-2/h3-17,20,30,37-38H,18-19H2,1-2H3,(H,36,39).

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

N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide has a molecular weight of 574.63 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 54695281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).