(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C23H21ClN2O2 — CID 5470144

IUPAC(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CC(CCl)c3c2cc(N)c2ccccc32)c1
InChIInChI=1S/C23H21ClN2O2/c1-28-17-6-4-5-15(11-17)9-10-22(27)26-14-16(13-24)23-19-8-3-2-7-18(19)20(25)12-21(23)26/h2-12,16H,13-14,25H2,1H3/b10-9+
InChIKeyVRBJCJNVLXEKKP-MDZDMXLPSA-N
MW392.89 g/mol
LogP4.81
Rot. Bonds4

About (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 5470144) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID5470144
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CC(CCl)c3c2cc(N)c2ccccc32)c1
InChIInChI=1S/C23H21ClN2O2/c1-28-17-6-4-5-15(11-17)9-10-22(27)26-14-16(13-24)23-19-8-3-2-7-18(19)20(25)12-21(23)26/h2-12,16H,13-14,25H2,1H3/b10-9+
InChIKeyVRBJCJNVLXEKKP-MDZDMXLPSA-N
XLogP4.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one 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

[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
CID 147947071
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10222287
tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 11800106
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55178588
1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one
CID 91052808
(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one
CID 46240716
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 126772666
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 10114945
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(E)-1-[(8S)-8-(chloromethyl)-1-[(dimethylamino)methyl]-4-hydroxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 100937900
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 76952541

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 5470144) is (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CC(CCl)c3c2cc(N)c2ccccc32)c1.
What is the InChIKey of (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VRBJCJNVLXEKKP-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-28-17-6-4-5-15(11-17)9-10-22(27)26-14-16(13-24)23-19-8-3-2-7-18(19)20(25)12-21(23)26/h2-12,16H,13-14,25H2,1H3/b10-9+.
What are the key properties of (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 392.89 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5470144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).