1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid

C12H13NO3 — CID 117182666

IUPAC1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
SMILESCCn1cc(CO)c2cccc(C(=O)O)c21
InChIInChI=1S/C12H13NO3/c1-2-13-6-8(7-14)9-4-3-5-10(11(9)13)12(15)16/h3-6,14H,2,7H2,1H3,(H,15,16)
InChIKeyPVVYMTWCXTXWLW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.85
Rot. Bonds3

About 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid

1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid (PubChem CID 117182666) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
PubChem CID117182666
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
SMILESCCn1cc(CO)c2cccc(C(=O)O)c21
InChIInChI=1S/C12H13NO3/c1-2-13-6-8(7-14)9-4-3-5-10(11(9)13)12(15)16/h3-6,14H,2,7H2,1H3,(H,15,16)
InChIKeyPVVYMTWCXTXWLW-UHFFFAOYSA-N
XLogP1.85
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid 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

1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid
CID 117182667
1-ethyl-3-(hydroxymethyl)indol-7-ol
CID 117182594
1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
CID 83947745
(7-chloro-1-ethylindol-3-yl)methanol
CID 83522863
1,3-bis(2-aminoethyl)indole-7-carboxylic acid
CID 83945459
3-(3-aminopropyl)-1-(3-hydroxypropyl)indole-7-carboxylic acid
CID 83945437
1,3-diethyl-5-methylindole-7-carboxylic acid
CID 83946021
1,3,5-triethylindole-7-carboxylic acid
CID 83946119
1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83945413
3-(7-chloro-1-ethylindol-3-yl)propanoic acid
CID 117197744
1-(7-bromo-1-ethylindol-3-yl)propan-2-one
CID 117197654
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid?
The IUPAC name of 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid (CID 117182666) is 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid is CCn1cc(CO)c2cccc(C(=O)O)c21.
What is the InChIKey of 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid?
The InChIKey is PVVYMTWCXTXWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-13-6-8(7-14)9-4-3-5-10(11(9)13)12(15)16/h3-6,14H,2,7H2,1H3,(H,15,16).
What are the key properties of 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid?
1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid is sourced from PubChem (CID 117182666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).