ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate

C23H20FNO2 — CID 155805960

IUPACethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate
SMILESCCOC(=O)c1c2c(n(-c3ccc(F)cc3)c1-c1ccccc1)C=CCC2
InChIInChI=1S/C23H20FNO2/c1-2-27-23(26)21-19-10-6-7-11-20(19)25(18-14-12-17(24)13-15-18)22(21)16-8-4-3-5-9-16/h3-5,7-9,11-15H,2,6,10H2,1H3
InChIKeyPRFRNAYBEDFMHP-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.42
Rot. Bonds4

About ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate

ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate (PubChem CID 155805960) has the molecular formula C23H20FNO2 and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate
PubChem CID155805960
Molecular FormulaC23H20FNO2
Molecular Weight361.42 g/mol
Exact Mass361.15
IUPAC Nameethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate
SMILESCCOC(=O)c1c2c(n(-c3ccc(F)cc3)c1-c1ccccc1)C=CCC2
InChIInChI=1S/C23H20FNO2/c1-2-27-23(26)21-19-10-6-7-11-20(19)25(18-14-12-17(24)13-15-18)22(21)16-8-4-3-5-9-16/h3-5,7-9,11-15H,2,6,10H2,1H3
InChIKeyPRFRNAYBEDFMHP-UHFFFAOYSA-N
XLogP5.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
Dimethyl 5-(3-formyl-2,5-dimethyl-pyrrol-1-YL)benzene-1,3-dicarboxylate
CID 2064128
methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoate
CID 818779
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
3-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4-methylbenzoic acid methyl ester
CID 882513
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate (CID 155805960) is ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate is CCOC(=O)c1c2c(n(-c3ccc(F)cc3)c1-c1ccccc1)C=CCC2.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate?
The InChIKey is PRFRNAYBEDFMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO2/c1-2-27-23(26)21-19-10-6-7-11-20(19)25(18-14-12-17(24)13-15-18)22(21)16-8-4-3-5-9-16/h3-5,7-9,11-15H,2,6,10H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate is sourced from PubChem (CID 155805960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).