2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

C27H27N3O7 — CID 6217102

About 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 6217102) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• PubChem CID: 6217102
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• SMILES: Cc1c(CCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(=O)O)c(=O)oc2c(C)c(O)ccc12
• InChI: InChI=1S/C27H27N3O7/c1-14-17-7-9-22(31)15(2)25(17)37-27(36)18(14)8-10-23(32)30-21(26(35)29-13-24(33)34)11-16-12-28-20-6-4-3-5-19(16)20/h3-7,9,12,21,28,31H,8,10-11,13H2,1-2H3,(H,29,35)(H,30,32)(H,33,34)
• InChIKey: FBADLCOYTSJECJ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 161.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
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-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 6217102) is 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is Cc1c(CCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(=O)O)c(=O)oc2c(C)c(O)ccc12.

What is the InChIKey of 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The InChIKey is FBADLCOYTSJECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-14-17-7-9-22(31)15(2)25(17)37-27(36)18(14)8-10-23(32)30-21(26(35)29-13-24(33)34)11-16-12-28-20-6-4-3-5-19(16)20/h3-7,9,12,21,28,31H,8,10-11,13H2,1-2H3,(H,29,35)(H,30,32)(H,33,34).

What are the key properties of 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 505.53 g/mol, XLogP of 2.46, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 6217102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).