3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol

C16H16ClN3O2 — CID 168593660

IUPAC3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccccc1-c1cc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C16H16ClN3O2/c17-16-6-5-13-15(20-16)7-14(19-13)11-3-1-2-4-12(11)18-8-10(22)9-21/h1-7,10,18-19,21-22H,8-9H2
InChIKeyYJWOWZPCMQQSJW-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.65
Rot. Bonds5

About 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol

3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol (PubChem CID 168593660) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol
PubChem CID168593660
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccccc1-c1cc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C16H16ClN3O2/c17-16-6-5-13-15(20-16)7-14(19-13)11-3-1-2-4-12(11)18-8-10(22)9-21/h1-7,10,18-19,21-22H,8-9H2
InChIKeyYJWOWZPCMQQSJW-UHFFFAOYSA-N
XLogP2.65
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol (CID 168593660) is 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol is OCC(O)CNc1ccccc1-c1cc2nc(Cl)ccc2[nH]1.
What is the InChIKey of 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol?
The InChIKey is YJWOWZPCMQQSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-16-6-5-13-15(20-16)7-14(19-13)11-3-1-2-4-12(11)18-8-10(22)9-21/h1-7,10,18-19,21-22H,8-9H2.
What are the key properties of 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol?
3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol has a molecular weight of 317.78 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168593660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).