N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide

C27H28N2O8 — CID 74317412

About N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide

N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide (PubChem CID 74317412) has the molecular formula C27H28N2O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 74317412
• Molecular Formula: C27H28N2O8
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
• SMILES: COC1C(O)C(O)C(Oc2ccc3cc(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C27H28N2O8/c1-13-19(35-26-21(31)20(30)23(34-4)27(2,3)37-26)10-9-15-12-18(25(33)36-22(13)15)29-24(32)17-11-14-7-5-6-8-16(14)28-17/h5-12,20-21,23,26,28,30-31H,1-4H3,(H,29,32)
• InChIKey: BOSOWCSQVIXMEF-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 143.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide (CID 74317412) is N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide is COC1C(O)C(O)C(Oc2ccc3cc(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide?

The InChIKey is BOSOWCSQVIXMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8/c1-13-19(35-26-21(31)20(30)23(34-4)27(2,3)37-26)10-9-15-12-18(25(33)36-22(13)15)29-24(32)17-11-14-7-5-6-8-16(14)28-17/h5-12,20-21,23,26,28,30-31H,1-4H3,(H,29,32).

What are the key properties of N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide?

N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 74317412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).