(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C24H29FN4O4 — CID 71205670

IUPAC(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1cc(F)cc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H23FN2O2.C5H6N2O2/c1-24-17-10-13(20)9-14-15-11-22(8-7-16(15)21-18(14)17)19(23)12-5-3-2-4-6-12;6-3-5(1-2-5)7-4(8)9/h9-10,12,21H,2-8,11H2,1H3;7H,1-2H2,(H,8,9)
InChIKeyVRECEVUCOYRYDZ-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.09
Rot. Bonds3

About (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 71205670) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID71205670
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1cc(F)cc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H23FN2O2.C5H6N2O2/c1-24-17-10-13(20)9-14-15-11-22(8-7-16(15)21-18(14)17)19(23)12-5-3-2-4-6-12;6-3-5(1-2-5)7-4(8)9/h9-10,12,21H,2-8,11H2,1H3;7H,1-2H2,(H,8,9)
InChIKeyVRECEVUCOYRYDZ-UHFFFAOYSA-N
XLogP4.09
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
CID 71205639
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
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
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
2-(cyclohexanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carbonitrile
CID 71205643
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
N-cyclopentyl-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 110667981
cyclohexyl-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 71205730
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70276605
[1-(4-fluorobenzoyl)piperidin-3-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42886803

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 71205670) is (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is COc1cc(F)cc2c3c([nH]c12)CCN(C(=O)C1CCCCC1)C3.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is VRECEVUCOYRYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2.C5H6N2O2/c1-24-17-10-13(20)9-14-15-11-22(8-7-16(15)21-18(14)17)19(23)12-5-3-2-4-6-12;6-3-5(1-2-5)7-4(8)9/h9-10,12,21H,2-8,11H2,1H3;7H,1-2H2,(H,8,9).
What are the key properties of (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 456.52 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;cyclohexyl-(8-fluoro-6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 71205670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).