4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile

C22H19N5 — CID 135260477

IUPAC4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESCn1ncc2ccc(-c3cnc4[nH]ccc4c3C3=CCC(C#N)CC3)cc21
InChIInChI=1S/C22H19N5/c1-27-20-10-16(6-7-17(20)12-26-27)19-13-25-22-18(8-9-24-22)21(19)15-4-2-14(11-23)3-5-15/h4,6-10,12-14H,2-3,5H2,1H3,(H,24,25)
InChIKeyIXXIYIVTHCFJQE-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.82
Rot. Bonds2

About 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile

4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 135260477) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
PubChem CID135260477
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESCn1ncc2ccc(-c3cnc4[nH]ccc4c3C3=CCC(C#N)CC3)cc21
InChIInChI=1S/C22H19N5/c1-27-20-10-16(6-7-17(20)12-26-27)19-13-25-22-18(8-9-24-22)21(19)15-4-2-14(11-23)3-5-15/h4,6-10,12-14H,2-3,5H2,1H3,(H,24,25)
InChIKeyIXXIYIVTHCFJQE-UHFFFAOYSA-N
XLogP4.82
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135260439
4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135260482
4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 142403691
N-[6-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyrazin-3-yl]naphthalen-2-yl]methanesulfonamide
CID 135249386
1-[5-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carbonitrile
CID 140891392
(1S)-4-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carbonitrile
CID 139511925
4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135249313
7-methyl-4-(1-methylindazol-6-yl)-2,3-dihydroisoindol-1-one
CID 162528335
4-[3-[4-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135260493
(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529123
methyl 4-[4-(4-cyanocyclohexen-1-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylbenzoate
CID 135249341
5-(3-chloro-4-methoxyphenyl)-N-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781520

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 135260477) is 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile is Cn1ncc2ccc(-c3cnc4[nH]ccc4c3C3=CCC(C#N)CC3)cc21.
What is the InChIKey of 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is IXXIYIVTHCFJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-27-20-10-16(6-7-17(20)12-26-27)19-13-25-22-18(8-9-24-22)21(19)15-4-2-14(11-23)3-5-15/h4,6-10,12-14H,2-3,5H2,1H3,(H,24,25).
What are the key properties of 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135260477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).