trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide

C23H25FN4O2 — CID 25142042

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1
InChIInChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1
InChIKeyHGJTURTZFKNELD-HZPDHXFCSA-N
MW408.48 g/mol
LogP3.17
Rot. Bonds3

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 25142042) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID25142042
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1
InChIInChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1
InChIKeyHGJTURTZFKNELD-HZPDHXFCSA-N
XLogP3.17
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Fluorophenyl)-N,N-dihexyl-1H-indole-3-acetamide
CID 132496
N,N-Dihexyl-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10454732
N-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(1H-indol-3-yl)-propionamide
CID 11625278
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-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142173
2-(2-Phenyl-1H-indol-3-yl)-1-piperidin-1-yl-ethanone
CID 10381218
N,N-Diethyl-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 9995335
2-(2-phenyl-1H-indol-3-yl)-N,N-dipropyl-acetamide
CID 10449567
trans-(1R,2R)-N-(cyanomethyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 60195903
trans-(1R,2R)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(1-methanimidoylcyclopropyl)cyclohexane-1-carboxamide
CID 72200874
1-(4-Fluorophenyl)-4-(8-fluoro-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)butan-1-one
CID 35836
1-(4-Fluorophenyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 379995

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide (CID 25142042) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is HGJTURTZFKNELD-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25142042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).