[4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone

C19H13ClN4O — CID 58086929

IUPAC[4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1c[nH]c2nccc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C19H13ClN4O/c20-13-4-1-5-14(9-13)24-16-6-8-22-19-17(16)15(11-23-19)18(25)12-3-2-7-21-10-12/h1-11H,(H2,22,23,24)
InChIKeyQCAVXUISVMIADO-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.59
Rot. Bonds4

About [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone

[4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone (PubChem CID 58086929) has the molecular formula C19H13ClN4O and a molecular weight of 348.79 g/mol. Its IUPAC name is [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
PubChem CID58086929
Molecular FormulaC19H13ClN4O
Molecular Weight348.79 g/mol
Exact Mass348.08
IUPAC Name[4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1c[nH]c2nccc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C19H13ClN4O/c20-13-4-1-5-14(9-13)24-16-6-8-22-19-17(16)15(11-23-19)18(25)12-3-2-7-21-10-12/h1-11H,(H2,22,23,24)
InChIKeyQCAVXUISVMIADO-UHFFFAOYSA-N
XLogP4.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone (CID 58086929) is [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)c1c[nH]c2nccc(Nc3cccc(Cl)c3)c12.
What is the InChIKey of [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The InChIKey is QCAVXUISVMIADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O/c20-13-4-1-5-14(9-13)24-16-6-8-22-19-17(16)15(11-23-19)18(25)12-3-2-7-21-10-12/h1-11H,(H2,22,23,24).
What are the key properties of [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
[4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone has a molecular weight of 348.79 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 58086929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).