(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C24H30N4O3 — CID 71205633

IUPAC(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H24N2O.C5H6N2O2/c1-13-6-5-9-15-16-12-21(11-10-17(16)20-18(13)15)19(22)14-7-3-2-4-8-14;6-3-5(1-2-5)7-4(8)9/h5-6,9,14,20H,2-4,7-8,10-12H2,1H3;7H,1-2H2,(H,8,9)
InChIKeyTXTIHTQOIXMHTL-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.25
Rot. Bonds2

About (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 71205633) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID71205633
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H24N2O.C5H6N2O2/c1-13-6-5-9-15-16-12-21(11-10-17(16)20-18(13)15)19(22)14-7-3-2-4-8-14;6-3-5(1-2-5)7-4(8)9/h5-6,9,14,20H,2-4,7-8,10-12H2,1H3;7H,1-2H2,(H,8,9)
InChIKeyTXTIHTQOIXMHTL-UHFFFAOYSA-N
XLogP4.25
TPSA109.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.25
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-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71205670
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
CID 71205639
2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile
CID 71205643
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
N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 68573118
cyclopropyl-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 110667876
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
(5S)-5-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97119685
4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 46972552
(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 118778382
[5-(2-methoxyphenyl)pyrazolidin-3-yl]-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 75261959

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 71205633) is (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Cc1cccc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is TXTIHTQOIXMHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O.C5H6N2O2/c1-13-6-5-9-15-16-12-21(11-10-17(16)20-18(13)15)19(22)14-7-3-2-4-8-14;6-3-5(1-2-5)7-4(8)9/h5-6,9,14,20H,2-4,7-8,10-12H2,1H3;7H,1-2H2,(H,8,9).
What are the key properties of (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 422.53 g/mol, XLogP of 4.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 71205633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).