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

C19H19NO3 — CID 42804741

IUPAC4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1cccc2c1cc(C(=O)O)n2Cc1ccc(C)cc1
InChIInChI=1S/C19H19NO3/c1-3-23-18-6-4-5-16-15(18)11-17(19(21)22)20(16)12-14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyDOUIDLPKVXDZRT-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.09
Rot. Bonds5

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

4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 42804741) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID42804741
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1cccc2c1cc(C(=O)O)n2Cc1ccc(C)cc1
InChIInChI=1S/C19H19NO3/c1-3-23-18-6-4-5-16-15(18)11-17(19(21)22)20(16)12-14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyDOUIDLPKVXDZRT-UHFFFAOYSA-N
XLogP4.09
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 42803250
N-[(2R)-butan-2-yl]-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 93127425
N-[(2S)-butan-2-yl]-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 93127426
[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
CID 42667129
N-tert-butyl-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667127
N-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667137
1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide
CID 42807246
methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
CID 18522132
4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212583
[4-ethoxy-1-[(2-methylphenyl)methyl]indol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 42667282
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
1-[(3-chlorophenyl)methyl]-4-ethoxy-N-(furan-2-ylmethyl)indole-2-carboxamide
CID 42666962

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (CID 42804741) is 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is CCOc1cccc2c1cc(C(=O)O)n2Cc1ccc(C)cc1.
What is the InChIKey of 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is DOUIDLPKVXDZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-23-18-6-4-5-16-15(18)11-17(19(21)22)20(16)12-14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H,21,22).
What are the key properties of 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 42804741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).