ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C28H26Cl2N4O3 — CID 126003342

About ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 126003342) has the molecular formula C28H26Cl2N4O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
• PubChem CID: 126003342
• Molecular Formula: C28H26Cl2N4O3
• Molecular Weight: 537.45 g/mol
• Exact Mass: 536.14
• IUPAC Name: ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
• SMILES: CCOC(=O)N[C@@H](CC(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C28H26Cl2N4O3/c1-2-37-28(36)32-25(19-8-4-3-5-9-19)15-27(35)33-31-16-21-18-34(26-11-7-6-10-23(21)26)17-20-12-13-22(29)14-24(20)30/h3-14,16,18,25H,2,15,17H2,1H3,(H,32,36)(H,33,35)/b31-16-/t25-/m0/s1
• InChIKey: AEUYANVUFKVHDM-MIIVUHEXSA-N
• XLogP: 6.32
• TPSA: 84.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	6.32
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 ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The IUPAC name of ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 126003342) is ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

What is the SMILES notation for ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The canonical SMILES for ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@@H](CC(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1.

What is the InChIKey of ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The InChIKey is AEUYANVUFKVHDM-MIIVUHEXSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3/c1-2-37-28(36)32-25(19-8-4-3-5-9-19)15-27(35)33-31-16-21-18-34(26-11-7-6-10-23(21)26)17-20-12-13-22(29)14-24(20)30/h3-14,16,18,25H,2,15,17H2,1H3,(H,32,36)(H,33,35)/b31-16-/t25-/m0/s1.

What are the key properties of ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 537.45 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(1S)-3-[(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 126003342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).