1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol

C12H12N2O — CID 175979529

IUPAC1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol
SMILESC#CCC(O)Cc1c[nH]c2ncccc12
InChIInChI=1S/C12H12N2O/c1-2-4-10(15)7-9-8-14-12-11(9)5-3-6-13-12/h1,3,5-6,8,10,15H,4,7H2,(H,13,14)
InChIKeyAGFGLLUDEVQPMJ-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.49
Rot. Bonds3

About 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol

1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol (PubChem CID 175979529) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol.

Molecular Properties

Compound Name1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol
PubChem CID175979529
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol
SMILESC#CCC(O)Cc1c[nH]c2ncccc12
InChIInChI=1S/C12H12N2O/c1-2-4-10(15)7-9-8-14-12-11(9)5-3-6-13-12/h1,3,5-6,8,10,15H,4,7H2,(H,13,14)
InChIKeyAGFGLLUDEVQPMJ-UHFFFAOYSA-N
XLogP1.49
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-ol
CID 66932650
(2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-ol
CID 135394624
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
2-(methylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile
CID 174302210
methyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 90752337
4-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pentan-2-ol
CID 107151609
ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 91517846
propan-2-yl (2R)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135396257
(3R)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pentan-2-imine
CID 174571126
(2S)-2-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanol
CID 107862127
2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 175969583
N-[(2S)-2,3-dihydroxypropyl]-N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 154838415

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol?
The IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol (CID 175979529) is 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol.
What is the SMILES notation for 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol?
The canonical SMILES for 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol is C#CCC(O)Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol?
The InChIKey is AGFGLLUDEVQPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-4-10(15)7-9-8-14-12-11(9)5-3-6-13-12/h1,3,5-6,8,10,15H,4,7H2,(H,13,14).
What are the key properties of 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol?
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol has a molecular weight of 200.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-yn-2-ol is sourced from PubChem (CID 175979529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).