(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol

C12H17N3O — CID 104980429

IUPAC(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol
SMILESCC[C@@H](CO)NCc1c[nH]c2ncccc12
InChIInChI=1S/C12H17N3O/c1-2-10(8-16)14-6-9-7-15-12-11(9)4-3-5-13-12/h3-5,7,10,14,16H,2,6,8H2,1H3,(H,13,15)/t10-/m0/s1
InChIKeyPSGNZVZCEKIENL-JTQLQIEISA-N
MW219.29 g/mol
LogP1.42
Rot. Bonds5

About (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol

(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol (PubChem CID 104980429) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol
PubChem CID104980429
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol
SMILESCC[C@@H](CO)NCc1c[nH]c2ncccc12
InChIInChI=1S/C12H17N3O/c1-2-10(8-16)14-6-9-7-15-12-11(9)4-3-5-13-12/h3-5,7,10,14,16H,2,6,8H2,1H3,(H,13,15)/t10-/m0/s1
InChIKeyPSGNZVZCEKIENL-JTQLQIEISA-N
XLogP1.42
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanol
CID 107862127
(1S)-1-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81356963
3-cyclopropyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propan-1-ol
CID 141284210
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
(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81383414
(1R)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81384006
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thiophen-2-ylpropan-2-amine
CID 66416209
(2R)-2-(naphthalen-1-ylmethylamino)butan-1-ol
CID 918808
(1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81364743
N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide
CID 66414096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol?
The IUPAC name of (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol (CID 104980429) is (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol.
What is the SMILES notation for (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol?
The canonical SMILES for (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol is CC[C@@H](CO)NCc1c[nH]c2ncccc12.
What is the InChIKey of (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol?
The InChIKey is PSGNZVZCEKIENL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-10(8-16)14-6-9-7-15-12-11(9)4-3-5-13-12/h3-5,7,10,14,16H,2,6,8H2,1H3,(H,13,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol?
(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol has a molecular weight of 219.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol is sourced from PubChem (CID 104980429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).