(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide

C29H24N2O6 — CID 125428515

About (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide

(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide (PubChem CID 125428515) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide
• PubChem CID: 125428515
• Molecular Formula: C29H24N2O6
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.16
• IUPAC Name: (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide
• SMILES: O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H24N2O6/c32-24-13-27-26(36-16-37-27)11-21(24)20(22-15-35-25-8-4-2-6-19(25)29(22)34)12-28(33)30-10-9-17-14-31-23-7-3-1-5-18(17)23/h1-8,11,13-15,20,31-32H,9-10,12,16H2,(H,30,33)/t20-/m0/s1
• InChIKey: NVFZAXSNYTVAHQ-FQEVSTJZSA-N
• XLogP: 4.59
• TPSA: 113.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide?

The IUPAC name of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide (CID 125428515) is (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide.

What is the SMILES notation for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide?

The canonical SMILES for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide is O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCc1c[nH]c2ccccc12.

What is the InChIKey of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide?

The InChIKey is NVFZAXSNYTVAHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H24N2O6/c32-24-13-27-26(36-16-37-27)11-21(24)20(22-15-35-25-8-4-2-6-19(25)29(22)34)12-28(33)30-10-9-17-14-31-23-7-3-1-5-18(17)23/h1-8,11,13-15,20,31-32H,9-10,12,16H2,(H,30,33)/t20-/m0/s1.

What are the key properties of (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide?

(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide has a molecular weight of 496.52 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide is sourced from PubChem (CID 125428515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).