4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid

C18H16FNO3 — CID 42803250

IUPAC4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1cccc2c1cc(C(=O)O)n2Cc1cccc(F)c1
InChIInChI=1S/C18H16FNO3/c1-2-23-17-8-4-7-15-14(17)10-16(18(21)22)20(15)11-12-5-3-6-13(19)9-12/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyXSRPZGIRDXCKQE-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.93
Rot. Bonds5

About 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid

4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 42803250) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID42803250
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1cccc2c1cc(C(=O)O)n2Cc1cccc(F)c1
InChIInChI=1S/C18H16FNO3/c1-2-23-17-8-4-7-15-14(17)10-16(18(21)22)20(15)11-12-5-3-6-13(19)9-12/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyXSRPZGIRDXCKQE-UHFFFAOYSA-N
XLogP3.93
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667050
4-bromo-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 160918189
1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
CID 66850442
methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
CID 18522132
1-[(3-chlorophenyl)methyl]-4-ethoxy-N-(furan-2-ylmethyl)indole-2-carboxamide
CID 42666962
1-[(3-fluorophenyl)methyl]-7-methylindole-2-carboxylic acid
CID 83968451
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209057
1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949
1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxamide
CID 24953069
5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159806

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid (CID 42803250) is 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid is CCOc1cccc2c1cc(C(=O)O)n2Cc1cccc(F)c1.
What is the InChIKey of 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is XSRPZGIRDXCKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-2-23-17-8-4-7-15-14(17)10-16(18(21)22)20(15)11-12-5-3-6-13(19)9-12/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid?
4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 42803250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).