[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C30H29ClN2O4 — CID 2484711

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 2484711) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
• PubChem CID: 2484711
• Molecular Formula: C30H29ClN2O4
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.18
• IUPAC Name: [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
• SMILES: CN1/C(=C\C(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C30H29ClN2O4/c1-30(2)23-14-8-10-16-26(23)33(3)27(30)17-21(34)19-37-28(35)18-25(20-11-5-4-6-12-20)32-29(36)22-13-7-9-15-24(22)31/h4-17,25H,18-19H2,1-3H3,(H,32,36)/b27-17-/t25-/m0/s1
• InChIKey: BMUKFZIPJFRJPJ-RWJNZEQESA-N
• XLogP: 5.62
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?

The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 2484711) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?

The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is CN1/C(=C\C(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?

The InChIKey is BMUKFZIPJFRJPJ-RWJNZEQESA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-30(2)23-14-8-10-16-26(23)33(3)27(30)17-21(34)19-37-28(35)18-25(20-11-5-4-6-12-20)32-29(36)22-13-7-9-15-24(22)31/h4-17,25H,18-19H2,1-3H3,(H,32,36)/b27-17-/t25-/m0/s1.

What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 517.03 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 2484711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).