(2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

C19H19ClN2O4 — CID 122496774

IUPAC(2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClN2O4/c1-10-5-7-21-18-13(10)6-8-22(18)19-16(25)15(24)17(26-19)14(23)11-3-2-4-12(20)9-11/h2-9,14-17,19,23-25H,1H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyGTJNHSDVHIRTNU-FSNPWBFUSA-N
MW374.82 g/mol
LogP2.35
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (PubChem CID 122496774) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
PubChem CID122496774
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClN2O4/c1-10-5-7-21-18-13(10)6-8-22(18)19-16(25)15(24)17(26-19)14(23)11-3-2-4-12(20)9-11/h2-9,14-17,19,23-25H,1H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyGTJNHSDVHIRTNU-FSNPWBFUSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (CID 122496774) is (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The InChIKey is GTJNHSDVHIRTNU-FSNPWBFUSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-10-5-7-21-18-13(10)6-8-22(18)19-16(25)15(24)17(26-19)14(23)11-3-2-4-12(20)9-11/h2-9,14-17,19,23-25H,1H3/t14-,15+,16-,17-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol has a molecular weight of 374.82 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).