1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid

C16H15NO2S — CID 43316617

IUPAC1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
SMILESCCc1ccc(Cn2ccc3c(C(=O)O)cccc32)s1
InChIInChI=1S/C16H15NO2S/c1-2-11-6-7-12(20-11)10-17-9-8-13-14(16(18)19)4-3-5-15(13)17/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyUSPWKJQPKPQFJP-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.01
Rot. Bonds4

About 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid

1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid (PubChem CID 43316617) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
PubChem CID43316617
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
SMILESCCc1ccc(Cn2ccc3c(C(=O)O)cccc32)s1
InChIInChI=1S/C16H15NO2S/c1-2-11-6-7-12(20-11)10-17-9-8-13-14(16(18)19)4-3-5-15(13)17/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyUSPWKJQPKPQFJP-UHFFFAOYSA-N
XLogP4.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-thiazol-5-ylmethyl)indole-4-carboxylic acid
CID 112641074
4-ethoxy-1-[(5-ethylthiophen-2-yl)methyl]indole
CID 83173603
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
1-[(2-fluorophenyl)methyl]indole-4-carboxylic acid
CID 43316624
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid
CID 107043944
5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 107918528
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
[1-[(5-ethylthiophen-2-yl)methyl]indol-3-yl]methanol
CID 66397807

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid (CID 43316617) is 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid is CCc1ccc(Cn2ccc3c(C(=O)O)cccc32)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid?
The InChIKey is USPWKJQPKPQFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-2-11-6-7-12(20-11)10-17-9-8-13-14(16(18)19)4-3-5-15(13)17/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid is sourced from PubChem (CID 43316617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).