ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate

C26H24ClN3O3 — CID 58125305

IUPACethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C26H24ClN3O3/c1-3-33-26(32)20-9-13-22(14-10-20)29(2)28-25(31)23-6-4-5-19-15-16-30(24(19)23)17-18-7-11-21(27)12-8-18/h4-16H,3,17H2,1-2H3,(H,28,31)
InChIKeyANBARGGITKGYCS-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.30
Rot. Bonds7

About ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate

ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate (PubChem CID 58125305) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate
PubChem CID58125305
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Nameethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C26H24ClN3O3/c1-3-33-26(32)20-9-13-22(14-10-20)29(2)28-25(31)23-6-4-5-19-15-16-30(24(19)23)17-18-7-11-21(27)12-8-18/h4-16H,3,17H2,1-2H3,(H,28,31)
InChIKeyANBARGGITKGYCS-UHFFFAOYSA-N
XLogP5.30
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate?
The IUPAC name of ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate (CID 58125305) is ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate?
The canonical SMILES for ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate is CCOC(=O)c1ccc(N(C)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate?
The InChIKey is ANBARGGITKGYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-3-33-26(32)20-9-13-22(14-10-20)29(2)28-25(31)23-6-4-5-19-15-16-30(24(19)23)17-18-7-11-21(27)12-8-18/h4-16H,3,17H2,1-2H3,(H,28,31).
What are the key properties of ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate?
ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate has a molecular weight of 461.95 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-methylamino]benzoate is sourced from PubChem (CID 58125305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).