(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid

C23H27ClN4O3 — CID 71205639

IUPAC(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
SMILESN#CC1(NC(=O)O)CC1.O=C(C1CCCCC1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C18H21ClN2O.C5H6N2O2/c19-13-6-7-16-14(10-13)15-11-21(9-8-17(15)20-16)18(22)12-4-2-1-3-5-12;6-3-5(1-2-5)7-4(8)9/h6-7,10,12,20H,1-5,8-9,11H2;7H,1-2H2,(H,8,9)
InChIKeyAGLCPRDKSJIXRS-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.60
Rot. Bonds2

About (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid (PubChem CID 71205639) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid.

Molecular Properties

Compound Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
PubChem CID71205639
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
SMILESN#CC1(NC(=O)O)CC1.O=C(C1CCCCC1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C18H21ClN2O.C5H6N2O2/c19-13-6-7-16-14(10-13)15-11-21(9-8-17(15)20-16)18(22)12-4-2-1-3-5-12;6-3-5(1-2-5)7-4(8)9/h6-7,10,12,20H,1-5,8-9,11H2;7H,1-2H2,(H,8,9)
InChIKeyAGLCPRDKSJIXRS-UHFFFAOYSA-N
XLogP4.60
TPSA109.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71205670
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142308
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715
(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 94664365
4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 70720374
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
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
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
cyclopropyl-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089389
2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile
CID 71205643

Frequently Asked Questions

What is the IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid?
The IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid (CID 71205639) is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid.
What is the SMILES notation for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid?
The canonical SMILES for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid is N#CC1(NC(=O)O)CC1.O=C(C1CCCCC1)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid?
The InChIKey is AGLCPRDKSJIXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O.C5H6N2O2/c19-13-6-7-16-14(10-13)15-11-21(9-8-17(15)20-16)18(22)12-4-2-1-3-5-12;6-3-5(1-2-5)7-4(8)9/h6-7,10,12,20H,1-5,8-9,11H2;7H,1-2H2,(H,8,9).
What are the key properties of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid?
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid has a molecular weight of 442.95 g/mol, XLogP of 4.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid is sourced from PubChem (CID 71205639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).