6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one

C21H21ClN4O2 — CID 58216994

IUPAC6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cnc4[nH]cc(Cl)c4c3)cc2N1CC1CCC(O)CC1
InChIInChI=1S/C21H21ClN4O2/c22-17-10-25-21-16(17)5-13(9-24-21)14-6-19-18(23-8-14)7-20(28)26(19)11-12-1-3-15(27)4-2-12/h5-6,8-10,12,15,27H,1-4,7,11H2,(H,24,25)
InChIKeyQYBUEWFNZADFEB-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.72
Rot. Bonds3

About 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one

6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 58216994) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID58216994
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cnc4[nH]cc(Cl)c4c3)cc2N1CC1CCC(O)CC1
InChIInChI=1S/C21H21ClN4O2/c22-17-10-25-21-16(17)5-13(9-24-21)14-6-19-18(23-8-14)7-20(28)26(19)11-12-1-3-15(27)4-2-12/h5-6,8-10,12,15,27H,1-4,7,11H2,(H,24,25)
InChIKeyQYBUEWFNZADFEB-UHFFFAOYSA-N
XLogP3.72
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one (CID 58216994) is 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one is O=C1Cc2ncc(-c3cnc4[nH]cc(Cl)c4c3)cc2N1CC1CCC(O)CC1.
What is the InChIKey of 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is QYBUEWFNZADFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-10-25-21-16(17)5-13(9-24-21)14-6-19-18(23-8-14)7-20(28)26(19)11-12-1-3-15(27)4-2-12/h5-6,8-10,12,15,27H,1-4,7,11H2,(H,24,25).
What are the key properties of 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one?
6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 396.88 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(4-hydroxycyclohexyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 58216994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).