methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate

C21H18ClNO3 — CID 22627441

IUPACmethyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C=C/C(C)=O)cn(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C21H18ClNO3/c1-14(24)7-8-16-12-23(13-17-5-3-4-6-19(17)22)20-11-15(21(25)26-2)9-10-18(16)20/h3-12H,13H2,1-2H3/b8-7+
InChIKeyFIJKKBYIRUYSJX-BQYQJAHWSA-N
MW367.83 g/mol
LogP4.73
Rot. Bonds5

About methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate

methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate (PubChem CID 22627441) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
PubChem CID22627441
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C=C/C(C)=O)cn(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C21H18ClNO3/c1-14(24)7-8-16-12-23(13-17-5-3-4-6-19(17)22)20-11-15(21(25)26-2)9-10-18(16)20/h3-12H,13H2,1-2H3/b8-7+
InChIKeyFIJKKBYIRUYSJX-BQYQJAHWSA-N
XLogP4.73
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-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

methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 21380621
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate
CID 14882547
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
CID 67624107
methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6864443
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
CID 22627428
4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 3701627
methyl 2-[5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4001088
methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
CID 22627302

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate (CID 22627441) is methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate is COC(=O)c1ccc2c(/C=C/C(C)=O)cn(Cc3ccccc3Cl)c2c1.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate?
The InChIKey is FIJKKBYIRUYSJX-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-14(24)7-8-16-12-23(13-17-5-3-4-6-19(17)22)20-11-15(21(25)26-2)9-10-18(16)20/h3-12H,13H2,1-2H3/b8-7+.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate is sourced from PubChem (CID 22627441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).