N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

C29H31ClN6O3 — CID 67534708

About N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide (PubChem CID 67534708) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• PubChem CID: 67534708
• Molecular Formula: C29H31ClN6O3
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.21
• IUPAC Name: N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• SMILES: COc1ccc2[nH]cc(CCN(C(=O)CCN=C(N)N)C(C(N)=O)(c3ccccc3)c3ccc(Cl)cc3)c2c1
• InChI: InChI=1S/C29H31ClN6O3/c1-39-23-11-12-25-24(17-23)19(18-35-25)14-16-36(26(37)13-15-34-28(32)33)29(27(31)38,20-5-3-2-4-6-20)21-7-9-22(30)10-8-21/h2-12,17-18,35H,13-16H2,1H3,(H2,31,38)(H4,32,33,34)
• InChIKey: IRPDVPSEJCQRAS-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 152.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide?

The IUPAC name of N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide (CID 67534708) is N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide.

What is the SMILES notation for N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide?

The canonical SMILES for N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide is COc1ccc2[nH]cc(CCN(C(=O)CCN=C(N)N)C(C(N)=O)(c3ccccc3)c3ccc(Cl)cc3)c2c1.

What is the InChIKey of N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide?

The InChIKey is IRPDVPSEJCQRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-39-23-11-12-25-24(17-23)19(18-35-25)14-16-36(26(37)13-15-34-28(32)33)29(27(31)38,20-5-3-2-4-6-20)21-7-9-22(30)10-8-21/h2-12,17-18,35H,13-16H2,1H3,(H2,31,38)(H4,32,33,34).

What are the key properties of N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide?

N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 547.06 g/mol, XLogP of 3.29, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-(4-chlorophenyl)-2-oxo-1-phenylethyl]-3-(diaminomethylideneamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 67534708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).