(1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol

C19H19Cl2N3O4 — CID 172952899

IUPAC(1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol
SMILESO/N=C1/N=CCc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19Cl2N3O4/c20-12-2-1-9(7-13(12)21)16(25)11-8-15(18(27)17(11)26)24-6-4-10-14(24)3-5-22-19(10)23-28/h1-2,4-7,11,15-18,25-28H,3,8H2/b23-19+/t11-,15-,16-,17-,18+/m1/s1
InChIKeyHWQIMNGZOIOKTC-QPGXPZGFSA-N
MW424.28 g/mol
LogP2.57
Rot. Bonds3

About (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol (PubChem CID 172952899) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol
PubChem CID172952899
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name(1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol
SMILESO/N=C1/N=CCc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19Cl2N3O4/c20-12-2-1-9(7-13(12)21)16(25)11-8-15(18(27)17(11)26)24-6-4-10-14(24)3-5-22-19(10)23-28/h1-2,4-7,11,15-18,25-28H,3,8H2/b23-19+/t11-,15-,16-,17-,18+/m1/s1
InChIKeyHWQIMNGZOIOKTC-QPGXPZGFSA-N
XLogP2.57
TPSA110.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol (CID 172952899) is (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol is O/N=C1/N=CCc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol?
The InChIKey is HWQIMNGZOIOKTC-QPGXPZGFSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c20-12-2-1-9(7-13(12)21)16(25)11-8-15(18(27)17(11)26)24-6-4-10-14(24)3-5-22-19(10)23-28/h1-2,4-7,11,15-18,25-28H,3,8H2/b23-19+/t11-,15-,16-,17-,18+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol has a molecular weight of 424.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 172952899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).