4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile

C22H22N4 — CID 142403691

IUPAC4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESC=C/C(C#Cc1cnc2[nH]ccc2c1C1=CCC(C#N)CC1)=C\N(C)C
InChIInChI=1S/C22H22N4/c1-4-16(15-26(2)3)5-10-19-14-25-22-20(11-12-24-22)21(19)18-8-6-17(13-23)7-9-18/h4,8,11-12,14-15,17H,1,6-7,9H2,2-3H3,(H,24,25)/b16-15+
InChIKeyGMUIWSWNQSEYRQ-FOCLMDBBSA-N
MW342.45 g/mol
LogP4.25
Rot. Bonds3

About 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile

4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 142403691) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
PubChem CID142403691
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESC=C/C(C#Cc1cnc2[nH]ccc2c1C1=CCC(C#N)CC1)=C\N(C)C
InChIInChI=1S/C22H22N4/c1-4-16(15-26(2)3)5-10-19-14-25-22-20(11-12-24-22)21(19)18-8-6-17(13-23)7-9-18/h4,8,11-12,14-15,17H,1,6-7,9H2,2-3H3,(H,24,25)/b16-15+
InChIKeyGMUIWSWNQSEYRQ-FOCLMDBBSA-N
XLogP4.25
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(1-methylindazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135260477
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-(2-methoxyquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135260439
[3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid
CID 122525548
(1S)-4-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carbonitrile
CID 139511925
1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
CID 118387042
(3aR,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108812
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile
CID 158722129
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
CID 170084068
10-hydroxy-12-(1-methanidyl-3-methylpiperidin-4-yl)-5,7-diaza-10-boratricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;rubidium(1+)
CID 155724278

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 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) is 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile is C=C/C(C#Cc1cnc2[nH]ccc2c1C1=CCC(C#N)CC1)=C\N(C)C.
What is the InChIKey of 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is GMUIWSWNQSEYRQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H22N4/c1-4-16(15-26(2)3)5-10-19-14-25-22-20(11-12-24-22)21(19)18-8-6-17(13-23)7-9-18/h4,8,11-12,14-15,17H,1,6-7,9H2,2-3H3,(H,24,25)/b16-15+.
What are the key properties of 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?
4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 342.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 142403691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).