4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one

C30H31N3O5 — CID 3630582

About 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one

4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 3630582) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one
• PubChem CID: 3630582
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one
• SMILES: Cc1cc(=O)oc2cc(OCC(=O)N3CCC4(CCN(C(=O)c5cc6ccccc6n5C)CC4)C3)ccc12
• InChI: InChI=1S/C30H31N3O5/c1-20-15-28(35)38-26-17-22(7-8-23(20)26)37-18-27(34)33-14-11-30(19-33)9-12-32(13-10-30)29(36)25-16-21-5-3-4-6-24(21)31(25)2/h3-8,15-17H,9-14,18-19H2,1-2H3
• InChIKey: RKWDHYLNTNDWBD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 84.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
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 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one?

The IUPAC name of 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one (CID 3630582) is 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one.

What is the SMILES notation for 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one?

The canonical SMILES for 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)N3CCC4(CCN(C(=O)c5cc6ccccc6n5C)CC4)C3)ccc12.

What is the InChIKey of 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one?

The InChIKey is RKWDHYLNTNDWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-20-15-28(35)38-26-17-22(7-8-23(20)26)37-18-27(34)33-14-11-30(19-33)9-12-32(13-10-30)29(36)25-16-21-5-3-4-6-24(21)31(25)2/h3-8,15-17H,9-14,18-19H2,1-2H3.

What are the key properties of 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one?

4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 513.59 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-7-[2-[8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 3630582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).