N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide

C25H30ClN3O2S — CID 22844715

About N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide

N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide (PubChem CID 22844715) has the molecular formula C25H30ClN3O2S and a molecular weight of 472.05 g/mol. Its IUPAC name is N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide
• PubChem CID: 22844715
• Molecular Formula: C25H30ClN3O2S
• Molecular Weight: 472.05 g/mol
• Exact Mass: 471.17
• IUPAC Name: N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide
• SMILES: CNC(=O)[C@H](Cc1c[nH]c2cccc(Cl)c12)N(C(=O)C(C)(S)CC(C)C)c1ccccc1
• InChI: InChI=1S/C25H30ClN3O2S/c1-16(2)14-25(3,32)24(31)29(18-9-6-5-7-10-18)21(23(30)27-4)13-17-15-28-20-12-8-11-19(26)22(17)20/h5-12,15-16,21,28,32H,13-14H2,1-4H3,(H,27,30)/t21-,25?/m0/s1
• InChIKey: IKCGTQZWUVQPLR-BWDMCYIDSA-N
• XLogP: 5.25
• TPSA: 65.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.05
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide?

The IUPAC name of N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide (CID 22844715) is N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide.

What is the SMILES notation for N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide?

The canonical SMILES for N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide is CNC(=O)[C@H](Cc1c[nH]c2cccc(Cl)c12)N(C(=O)C(C)(S)CC(C)C)c1ccccc1.

What is the InChIKey of N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide?

The InChIKey is IKCGTQZWUVQPLR-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H30ClN3O2S/c1-16(2)14-25(3,32)24(31)29(18-9-6-5-7-10-18)21(23(30)27-4)13-17-15-28-20-12-8-11-19(26)22(17)20/h5-12,15-16,21,28,32H,13-14H2,1-4H3,(H,27,30)/t21-,25?/m0/s1.

What are the key properties of N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide?

N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide has a molecular weight of 472.05 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethyl-N-phenyl-2-sulfanylpentanamide is sourced from PubChem (CID 22844715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).