2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile

C19H21N3O — CID 71205643

IUPAC2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile
SMILESN#Cc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3
InChIInChI=1S/C19H21N3O/c20-11-14-7-4-8-15-16-12-22(10-9-17(16)21-18(14)15)19(23)13-5-2-1-3-6-13/h4,7-8,13,21H,1-3,5-6,9-10,12H2
InChIKeyZOIBNBBQZDCMNG-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.50
Rot. Bonds1

About 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile

2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile (PubChem CID 71205643) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile
PubChem CID71205643
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile
SMILESN#Cc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3
InChIInChI=1S/C19H21N3O/c20-11-14-7-4-8-15-16-12-22(10-9-17(16)21-18(14)15)19(23)13-5-2-1-3-6-13/h4,7-8,13,21H,1-3,5-6,9-10,12H2
InChIKeyZOIBNBBQZDCMNG-UHFFFAOYSA-N
XLogP3.50
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71205633
cyclopropyl-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 110667876
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142043
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142440
[1-(4-fluorobenzoyl)piperidin-3-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42886803
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
CID 71205639
N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 68573118
(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71205670
N-cyclopentyl-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 110667981
(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(4R)-3-methyl-1,3-thiazolidin-4-yl]methanone
CID 70775068
(5S)-1-cyclopentyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)piperidin-2-one
CID 26318760
[(2S)-1-methylsulfonylpiperidin-2-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 51649026

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile?
The IUPAC name of 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile (CID 71205643) is 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile.
What is the SMILES notation for 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile?
The canonical SMILES for 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile is N#Cc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3.
What is the InChIKey of 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile?
The InChIKey is ZOIBNBBQZDCMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c20-11-14-7-4-8-15-16-12-22(10-9-17(16)21-18(14)15)19(23)13-5-2-1-3-6-13/h4,7-8,13,21H,1-3,5-6,9-10,12H2.
What are the key properties of 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile?
2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile has a molecular weight of 307.40 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile is sourced from PubChem (CID 71205643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).