5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal

C32H38N4O2S — CID 87530637

About 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal

5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal (PubChem CID 87530637) has the molecular formula C32H38N4O2S and a molecular weight of 542.75 g/mol. Its IUPAC name is 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal.

Molecular Properties

• Compound Name: 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal
• PubChem CID: 87530637
• Molecular Formula: C32H38N4O2S
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.27
• IUPAC Name: 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal
• SMILES: CC1SC2(CCN(C)CC2)CN1C(=O)C(Cc1cn(C)c2ccccc12)C(CC=O)c1c[nH]c2ccccc12
• InChI: InChI=1S/C32H38N4O2S/c1-22-36(21-32(39-22)13-15-34(2)16-14-32)31(38)27(18-23-20-35(3)30-11-7-5-8-24(23)30)25(12-17-37)28-19-33-29-10-6-4-9-26(28)29/h4-11,17,19-20,22,25,27,33H,12-16,18,21H2,1-3H3
• InChIKey: BDNNNRAAZQQVKH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 61.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal?

The IUPAC name of 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal (CID 87530637) is 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal.

What is the SMILES notation for 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal?

The canonical SMILES for 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal is CC1SC2(CCN(C)CC2)CN1C(=O)C(Cc1cn(C)c2ccccc12)C(CC=O)c1c[nH]c2ccccc12.

What is the InChIKey of 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal?

The InChIKey is BDNNNRAAZQQVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S/c1-22-36(21-32(39-22)13-15-34(2)16-14-32)31(38)27(18-23-20-35(3)30-11-7-5-8-24(23)30)25(12-17-37)28-19-33-29-10-6-4-9-26(28)29/h4-11,17,19-20,22,25,27,33H,12-16,18,21H2,1-3H3.

What are the key properties of 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal?

5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal has a molecular weight of 542.75 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)-4-[(1-methylindol-3-yl)methyl]-5-oxopentanal is sourced from PubChem (CID 87530637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).