2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid

C15H16FNO4 — CID 18780521

IUPAC2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
SMILESCCOC(=O)c1c(CC(=O)O)c2cc(F)ccc2n1CC
InChIInChI=1S/C15H16FNO4/c1-3-17-12-6-5-9(16)7-10(12)11(8-13(18)19)14(17)15(20)21-4-2/h5-7H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyTVSWVBHWVIHKNU-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.60
Rot. Bonds5

About 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid

2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid (PubChem CID 18780521) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
PubChem CID18780521
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
SMILESCCOC(=O)c1c(CC(=O)O)c2cc(F)ccc2n1CC
InChIInChI=1S/C15H16FNO4/c1-3-17-12-6-5-9(16)7-10(12)11(8-13(18)19)14(17)15(20)21-4-2/h5-7H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyTVSWVBHWVIHKNU-UHFFFAOYSA-N
XLogP2.60
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Indocate
CID 65776
Amindocate
CID 178144
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
3-(carboxymethyl)-1H-indole-2-carboxylic acid
CID 672547
1-(2-fluorobenzyl)-3-formyl-1H-indole-2-carboxylic acid
CID 3640365
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
3-formyl-1-methyl-1H-indole-2-carboxylic acid
CID 4777913
methyl 1-methyl-1H-indole-2-carboxylate
CID 258548
Ethyl 3-Methylindole-2-carboxylate
CID 593963
ethyl 5-fluoro-1H-indole-2-carboxylate
CID 2727899
2-(Dimethylamino)ethyl 2,3-dimethyl-1-benzylindole-5-carboxylate, butanedioic acid
CID 16187245
1-Methyl-3-({methyl[4-(propan-2-YL)phenyl]carbamoyl}methyl)-1H-indole-2-carboxylic acid
CID 3423834

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid?
The IUPAC name of 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid (CID 18780521) is 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid?
The canonical SMILES for 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid is CCOC(=O)c1c(CC(=O)O)c2cc(F)ccc2n1CC.
What is the InChIKey of 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid?
The InChIKey is TVSWVBHWVIHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-3-17-12-6-5-9(16)7-10(12)11(8-13(18)19)14(17)15(20)21-4-2/h5-7H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid?
2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid has a molecular weight of 293.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid is sourced from PubChem (CID 18780521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).