ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate

C19H20FNO2 — CID 118219373

IUPACethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)=C(Cc2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C19H20FNO2/c1-3-23-19(22)14-9-8-13(17(20)11-14)10-16-12(2)21-18-7-5-4-6-15(16)18/h4-7,11,21H,3,8-10H2,1-2H3
InChIKeyPXLYGERHDICVOH-UHFFFAOYSA-N
MW313.37 g/mol
LogP4.53
Rot. Bonds4

About ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate

ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 118219373) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate
PubChem CID118219373
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Nameethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)=C(Cc2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C19H20FNO2/c1-3-23-19(22)14-9-8-13(17(20)11-14)10-16-12(2)21-18-7-5-4-6-15(16)18/h4-7,11,21H,3,8-10H2,1-2H3
InChIKeyPXLYGERHDICVOH-UHFFFAOYSA-N
XLogP4.53
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-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

(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide
CID 142124105
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 114751152
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104
ethyl (E)-3-(4-fluorophenyl)-2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate
CID 11393567
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
4-amino-N-[(2-methyl-1H-indol-3-yl)methyl]butanamide
CID 115155288
4-[(2-methyl-1H-indol-3-yl)methyl]benzohydrazide
CID 144880058

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate (CID 118219373) is ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC(F)=C(Cc2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is PXLYGERHDICVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-3-23-19(22)14-9-8-13(17(20)11-14)10-16-12(2)21-18-7-5-4-6-15(16)18/h4-7,11,21H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate?
ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 313.37 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 118219373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).