1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid

C15H15N3O2 — CID 63749665

IUPAC1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid
SMILESCc1nccn1CCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H15N3O2/c1-11-16-5-7-17(11)8-9-18-6-4-12-2-3-13(15(19)20)10-14(12)18/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyKVVUQEISHLYLGA-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.54
Rot. Bonds4

About 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid

1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid (PubChem CID 63749665) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid
PubChem CID63749665
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid
SMILESCc1nccn1CCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H15N3O2/c1-11-16-5-7-17(11)8-9-18-6-4-12-2-3-13(15(19)20)10-14(12)18/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyKVVUQEISHLYLGA-UHFFFAOYSA-N
XLogP2.54
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(2-methylimidazol-1-yl)ethyl]indol-6-yl]methanamine
CID 102916378
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid
CID 102911797
1-(3-aminopropyl)indole-6-carboxylic acid
CID 83946639
1-pent-3-ynylindole-6-carboxylic acid
CID 104808364
1-[2-(2-oxo-1-pyridinyl)ethyl]indole-6-carboxylic acid
CID 82899150
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256
1-but-3-ynylindole-6-carboxylic acid
CID 63750392
1-[2-(2-hydroxyethoxy)ethyl]indole-6-carboxylic acid
CID 63748417
5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid
CID 79114994
1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid
CID 106716870
1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carboxylic acid
CID 63749308
1-[1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662559

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid?
The IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid (CID 63749665) is 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid is Cc1nccn1CCn1ccc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid?
The InChIKey is KVVUQEISHLYLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-16-5-7-17(11)8-9-18-6-4-12-2-3-13(15(19)20)10-14(12)18/h2-7,10H,8-9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid?
1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylimidazol-1-yl)ethyl]indole-6-carboxylic acid is sourced from PubChem (CID 63749665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).