3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C12H14N2O2 — CID 165464603

IUPAC3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCCCCc1c[nH]c2ncc(C(=O)O)cc12
InChIInChI=1S/C12H14N2O2/c1-2-3-4-8-6-13-11-10(8)5-9(7-14-11)12(15)16/h5-7H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyICFHQMVEFPICCP-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.60
Rot. Bonds4

About 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 165464603) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID165464603
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCCCCc1c[nH]c2ncc(C(=O)O)cc12
InChIInChI=1S/C12H14N2O2/c1-2-3-4-8-6-13-11-10(8)5-9(7-14-11)12(15)16/h5-7H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyICFHQMVEFPICCP-UHFFFAOYSA-N
XLogP2.60
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
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CID 83946399
3-ethyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 134232979
5-butyl-2-chloropyridine-4-carboxylic acid
CID 87261779
3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 11218431
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
4,5-dibutylphthalic acid
CID 57316661
2-butyl-3-methylimidazo[4,5-b]pyridine-6-carboxylic acid
CID 82475545
4-butyl-1H-pyrazole-5-carboxylic acid
CID 69226428
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 165464603) is 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CCCCc1c[nH]c2ncc(C(=O)O)cc12.
What is the InChIKey of 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is ICFHQMVEFPICCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-4-8-6-13-11-10(8)5-9(7-14-11)12(15)16/h5-7H,2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 165464603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).