2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

C19H18ClFN2O4 — CID 122496807

IUPAC2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2C1OC(C(O)c2ccc(F)c(Cl)c2)C(O)C1O
InChIInChI=1S/C19H18ClFN2O4/c1-9-4-6-22-18-11(9)5-7-23(18)19-16(26)15(25)17(27-19)14(24)10-2-3-13(21)12(20)8-10/h2-8,14-17,19,24-26H,1H3
InChIKeyLBTVGFQHLNSDEU-UHFFFAOYSA-N
MW392.81 g/mol
LogP2.49
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (PubChem CID 122496807) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
PubChem CID122496807
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2C1OC(C(O)c2ccc(F)c(Cl)c2)C(O)C1O
InChIInChI=1S/C19H18ClFN2O4/c1-9-4-6-22-18-11(9)5-7-23(18)19-16(26)15(25)17(27-19)14(24)10-2-3-13(21)12(20)8-10/h2-8,14-17,19,24-26H,1H3
InChIKeyLBTVGFQHLNSDEU-UHFFFAOYSA-N
XLogP2.49
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (CID 122496807) is 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is Cc1ccnc2c1ccn2C1OC(C(O)c2ccc(F)c(Cl)c2)C(O)C1O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The InChIKey is LBTVGFQHLNSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c1-9-4-6-22-18-11(9)5-7-23(18)19-16(26)15(25)17(27-19)14(24)10-2-3-13(21)12(20)8-10/h2-8,14-17,19,24-26H,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol has a molecular weight of 392.81 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).