3-methyl-1H-indole-4-carboxylate

C10H8NO2- — CID 51777087

IUPAC3-methyl-1H-indole-4-carboxylate
SMILESCc1c[nH]c2cccc(C(=O)[O-])c12
InChIInChI=1S/C10H9NO2/c1-6-5-11-8-4-2-3-7(9(6)8)10(12)13/h2-5,11H,1H3,(H,12,13)/p-1
InChIKeyJXAMZDOUELWKJK-UHFFFAOYSA-M
MW174.18 g/mol
LogP0.84
Rot. Bonds1

About 3-methyl-1H-indole-4-carboxylate

3-methyl-1H-indole-4-carboxylate (PubChem CID 51777087) has the molecular formula C10H8NO2- and a molecular weight of 174.18 g/mol. Its IUPAC name is 3-methyl-1H-indole-4-carboxylate.

Molecular Properties

Compound Name3-methyl-1H-indole-4-carboxylate
PubChem CID51777087
Molecular FormulaC10H8NO2-
Molecular Weight174.18 g/mol
Exact Mass174.06
IUPAC Name3-methyl-1H-indole-4-carboxylate
SMILESCc1c[nH]c2cccc(C(=O)[O-])c12
InChIInChI=1S/C10H9NO2/c1-6-5-11-8-4-2-3-7(9(6)8)10(12)13/h2-5,11H,1H3,(H,12,13)/p-1
InChIKeyJXAMZDOUELWKJK-UHFFFAOYSA-M
XLogP0.84
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
3-(aminomethyl)-1H-indole-4-carboxylate;hydrochloride
CID 22266685
3,4-dimethyl-1H-indole;ethane
CID 143293593
4-iodo-3-methyl-1H-indole
CID 126755505
2,2-dimethyl-1-(4-methyl-1H-indol-3-yl)propan-1-one
CID 43163357
(2-chloro-3-methylphenyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 82791957
1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
CID 135028802
4-bromo-3-methyl-1H-indole
CID 52987704
(5-chloro-3-pyridinyl) 3-methyl-1H-indole-4-carboxylate
CID 156907343
2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117311775
1-(4-fluoro-1H-indol-3-yl)butan-1-one
CID 82793339
N,N,3-trimethyl-1H-indol-4-amine
CID 71336754

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-indole-4-carboxylate?
The IUPAC name of 3-methyl-1H-indole-4-carboxylate (CID 51777087) is 3-methyl-1H-indole-4-carboxylate.
What is the SMILES notation for 3-methyl-1H-indole-4-carboxylate?
The canonical SMILES for 3-methyl-1H-indole-4-carboxylate is Cc1c[nH]c2cccc(C(=O)[O-])c12.
What is the InChIKey of 3-methyl-1H-indole-4-carboxylate?
The InChIKey is JXAMZDOUELWKJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO2/c1-6-5-11-8-4-2-3-7(9(6)8)10(12)13/h2-5,11H,1H3,(H,12,13)/p-1.
What are the key properties of 3-methyl-1H-indole-4-carboxylate?
3-methyl-1H-indole-4-carboxylate has a molecular weight of 174.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-indole-4-carboxylate is sourced from PubChem (CID 51777087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).