(2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol

C17H17ClN2O2 — CID 87717650

IUPAC(2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol
SMILESCc1nc(Cl)cc2ccn([C@@H](c3ccccc3)[C@H](O)CO)c12
InChIInChI=1S/C17H17ClN2O2/c1-11-16-13(9-15(18)19-11)7-8-20(16)17(14(22)10-21)12-5-3-2-4-6-12/h2-9,14,17,21-22H,10H2,1H3/t14-,17+/m1/s1
InChIKeyCHDLSZXUJGMFBR-PBHICJAKSA-N
MW316.79 g/mol
LogP2.94
Rot. Bonds4

About (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol

(2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol (PubChem CID 87717650) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol
PubChem CID87717650
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name(2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol
SMILESCc1nc(Cl)cc2ccn([C@@H](c3ccccc3)[C@H](O)CO)c12
InChIInChI=1S/C17H17ClN2O2/c1-11-16-13(9-15(18)19-11)7-8-20(16)17(14(22)10-21)12-5-3-2-4-6-12/h2-9,14,17,21-22H,10H2,1H3/t14-,17+/m1/s1
InChIKeyCHDLSZXUJGMFBR-PBHICJAKSA-N
XLogP2.94
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.94
H-Bond Donors ≤ 52
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 (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol?
The IUPAC name of (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol (CID 87717650) is (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol?
The canonical SMILES for (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol is Cc1nc(Cl)cc2ccn([C@@H](c3ccccc3)[C@H](O)CO)c12.
What is the InChIKey of (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol?
The InChIKey is CHDLSZXUJGMFBR-PBHICJAKSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-11-16-13(9-15(18)19-11)7-8-20(16)17(14(22)10-21)12-5-3-2-4-6-12/h2-9,14,17,21-22H,10H2,1H3/t14-,17+/m1/s1.
What are the key properties of (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol?
(2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol has a molecular weight of 316.79 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(5-chloro-7-methylpyrrolo[2,3-c]pyridin-1-yl)-3-phenylpropane-1,2-diol is sourced from PubChem (CID 87717650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).