(2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide

C30H31ClN4O3 — CID 126016828

About (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide

(2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide (PubChem CID 126016828) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
• PubChem CID: 126016828
• Molecular Formula: C30H31ClN4O3
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.21
• IUPAC Name: (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N/N=C\c1cn(Cc2ccccc2)c2ccccc12
• InChI: InChI=1S/C30H31ClN4O3/c1-21(2)16-27(33-29(36)20-38-25-14-12-24(31)13-15-25)30(37)34-32-17-23-19-35(18-22-8-4-3-5-9-22)28-11-7-6-10-26(23)28/h3-15,17,19,21,27H,16,18,20H2,1-2H3,(H,33,36)(H,34,37)/b32-17-/t27-/m0/s1
• InChIKey: BPCDOUXYOUKILI-MEMHSENUSA-N
• XLogP: 5.40
• TPSA: 84.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide (CID 126016828) is (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N/N=C\c1cn(Cc2ccccc2)c2ccccc12.

What is the InChIKey of (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide?

The InChIKey is BPCDOUXYOUKILI-MEMHSENUSA-N. The full InChI is InChI=1S/C30H31ClN4O3/c1-21(2)16-27(33-29(36)20-38-25-14-12-24(31)13-15-25)30(37)34-32-17-23-19-35(18-22-8-4-3-5-9-22)28-11-7-6-10-26(23)28/h3-15,17,19,21,27H,16,18,20H2,1-2H3,(H,33,36)(H,34,37)/b32-17-/t27-/m0/s1.

What are the key properties of (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide?

(2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide has a molecular weight of 531.06 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 126016828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).