3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate

C34H28Cl2N2O5 — CID 159068284

IUPAC3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(Cc3cccc(Cl)c3)c12.COC(=O)c1cccc2[nH]ccc12.O=Cc1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO2.C10H9NO2.C7H5ClO/c1-21-17(20)14-6-3-7-15-16(14)12(10-19-15)8-11-4-2-5-13(18)9-11;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9;8-7-3-1-2-6(4-7)5-9/h2-7,9-10,19H,8H2,1H3;2-6,11H,1H3;1-5H
InChIKeyJZIDPZYFOZZHMA-UHFFFAOYSA-N
MW615.51 g/mol
LogP8.31
Rot. Bonds5

About 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate

3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate (PubChem CID 159068284) has the molecular formula C34H28Cl2N2O5 and a molecular weight of 615.51 g/mol. Its IUPAC name is 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate.

Molecular Properties

Compound Name3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate
PubChem CID159068284
Molecular FormulaC34H28Cl2N2O5
Molecular Weight615.51 g/mol
Exact Mass614.14
IUPAC Name3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(Cc3cccc(Cl)c3)c12.COC(=O)c1cccc2[nH]ccc12.O=Cc1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO2.C10H9NO2.C7H5ClO/c1-21-17(20)14-6-3-7-15-16(14)12(10-19-15)8-11-4-2-5-13(18)9-11;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9;8-7-3-1-2-6(4-7)5-9/h2-7,9-10,19H,8H2,1H3;2-6,11H,1H3;1-5H
InChIKeyJZIDPZYFOZZHMA-UHFFFAOYSA-N
XLogP8.31
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.51
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Lynamicin A
CID 11304789
Lynamicin D
CID 11329151
Lynamicin E
CID 11155093
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid 3-chloro-benzyl ester
CID 10477952
methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
CID 70685221
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
3-[(6-carboxy-1H-indol-3-yl)-(2,4-dichlorophenyl)methyl]-1H-indole-6-carboxylic acid
CID 156021406
Lynamicin F
CID 118711964
Lynamicin G
CID 118712025
ethyl 3-[[5-(1H-indol-4-yl)-6-oxo-1H-pyridin-3-yl]amino]benzoate
CID 164613649
Spiroindimicin A
CID 71511185
methyl 3-[(E)-2-pyridin-3-ylethenyl]-1H-indole-4-carboxylate
CID 53391528

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate?
The IUPAC name of 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate (CID 159068284) is 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate.
What is the SMILES notation for 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate?
The canonical SMILES for 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]cc(Cc3cccc(Cl)c3)c12.COC(=O)c1cccc2[nH]ccc12.O=Cc1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate?
The InChIKey is JZIDPZYFOZZHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2.C10H9NO2.C7H5ClO/c1-21-17(20)14-6-3-7-15-16(14)12(10-19-15)8-11-4-2-5-13(18)9-11;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9;8-7-3-1-2-6(4-7)5-9/h2-7,9-10,19H,8H2,1H3;2-6,11H,1H3;1-5H.
What are the key properties of 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate?
3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate has a molecular weight of 615.51 g/mol, XLogP of 8.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzaldehyde;methyl 3-[(3-chlorophenyl)methyl]-1H-indole-4-carboxylate;methyl 1H-indole-4-carboxylate is sourced from PubChem (CID 159068284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).