3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid

C23H23FN2O3 — CID 163689140

IUPAC3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
SMILESC/C(=C\c1cccc(C(=O)O)c1)C(=O)NCCc1c(C)[nH]c2c(F)ccc(C)c12
InChIInChI=1S/C23H23FN2O3/c1-13-7-8-19(24)21-20(13)18(15(3)26-21)9-10-25-22(27)14(2)11-16-5-4-6-17(12-16)23(28)29/h4-8,11-12,26H,9-10H2,1-3H3,(H,25,27)(H,28,29)/b14-11+
InChIKeyJRLJQVXGUJBRKK-SDNWHVSQSA-N
MW394.45 g/mol
LogP4.38
Rot. Bonds6

About 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid

3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid (PubChem CID 163689140) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
PubChem CID163689140
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
SMILESC/C(=C\c1cccc(C(=O)O)c1)C(=O)NCCc1c(C)[nH]c2c(F)ccc(C)c12
InChIInChI=1S/C23H23FN2O3/c1-13-7-8-19(24)21-20(13)18(15(3)26-21)9-10-25-22(27)14(2)11-16-5-4-6-17(12-16)23(28)29/h4-8,11-12,26H,9-10H2,1-3H3,(H,25,27)(H,28,29)/b14-11+
InChIKeyJRLJQVXGUJBRKK-SDNWHVSQSA-N
XLogP4.38
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide
CID 69174813
(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 89218836
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-methylthiophene-2-carboxamide
CID 25173160
4-cyano-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 25173241
(E)-3-[4-(dimethylamino)phenyl]-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 25160176
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-2-(2-phenylphenoxy)acetamide
CID 25127944
6-bromo-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-1H-benzimidazole-2-carboxamide
CID 91163173
CID 89100801
CID 89100801
6-chloro-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-1H-benzimidazole-2-carboxamide
CID 90723341
[3-[2-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-oxoethoxy]phenyl] N,N-dimethylcarbamate
CID 25125659
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-2-(2-pyrrol-1-ylphenoxy)acetamide
CID 25128262
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-1-[3-(1,3-oxazol-5-yl)phenyl]ethenamine
CID 89217598

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid (CID 163689140) is 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid is C/C(=C\c1cccc(C(=O)O)c1)C(=O)NCCc1c(C)[nH]c2c(F)ccc(C)c12.
What is the InChIKey of 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is JRLJQVXGUJBRKK-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-13-7-8-19(24)21-20(13)18(15(3)26-21)9-10-25-22(27)14(2)11-16-5-4-6-17(12-16)23(28)29/h4-8,11-12,26H,9-10H2,1-3H3,(H,25,27)(H,28,29)/b14-11+.
What are the key properties of 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]-2-methyl-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 163689140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).