2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C32H25ClN2O7 — CID 4835692

About 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 4835692) has the molecular formula C32H25ClN2O7 and a molecular weight of 585.01 g/mol. Its IUPAC name is 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• PubChem CID: 4835692
• Molecular Formula: C32H25ClN2O7
• Molecular Weight: 585.01 g/mol
• Exact Mass: 584.14
• IUPAC Name: 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• SMILES: Cc1c(CC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12
• InChI: InChI=1S/C32H25ClN2O7/c1-15-21-11-24-25(17-3-5-19(33)6-4-17)14-41-29(24)16(2)30(21)42-32(40)22(15)12-28(37)35-27(31(38)39)9-18-13-34-26-8-7-20(36)10-23(18)26/h3-8,10-11,13-14,27,34,36H,9,12H2,1-2H3,(H,35,37)(H,38,39)
• InChIKey: MDXYIKKWVWMGOV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 145.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.01
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
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 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 4835692) is 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is Cc1c(CC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12.

What is the InChIKey of 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The InChIKey is MDXYIKKWVWMGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O7/c1-15-21-11-24-25(17-3-5-19(33)6-4-17)14-41-29(24)16(2)30(21)42-32(40)22(15)12-28(37)35-27(31(38)39)9-18-13-34-26-8-7-20(36)10-23(18)26/h3-8,10-11,13-14,27,34,36H,9,12H2,1-2H3,(H,35,37)(H,38,39).

What are the key properties of 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 585.01 g/mol, XLogP of 6.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4835692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).