1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid

C14H12N2O2S — CID 63749308

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid
SMILESCc1ncc(Cn2ccc3ccc(C(=O)O)cc32)s1
InChIInChI=1S/C14H12N2O2S/c1-9-15-7-12(19-9)8-16-5-4-10-2-3-11(14(17)18)6-13(10)16/h2-7H,8H2,1H3,(H,17,18)
InChIKeyGRTLCUHUKLKVTH-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.15
Rot. Bonds3

About 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid

1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid (PubChem CID 63749308) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid
PubChem CID63749308
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid
SMILESCc1ncc(Cn2ccc3ccc(C(=O)O)cc32)s1
InChIInChI=1S/C14H12N2O2S/c1-9-15-7-12(19-9)8-16-5-4-10-2-3-11(14(17)18)6-13(10)16/h2-7H,8H2,1H3,(H,17,18)
InChIKeyGRTLCUHUKLKVTH-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid (CID 63749308) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid is Cc1ncc(Cn2ccc3ccc(C(=O)O)cc32)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid?
The InChIKey is GRTLCUHUKLKVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-15-7-12(19-9)8-16-5-4-10-2-3-11(14(17)18)6-13(10)16/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 63749308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).