N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C20H16F3N5O — CID 11234948

IUPACN-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1n[nH]c2ccccc12)N1CCc2c([nH]c3cc(C(F)(F)F)ccc23)C1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)11-5-6-12-13-7-8-28(10-17(13)24-16(12)9-11)19(29)25-18-14-3-1-2-4-15(14)26-27-18/h1-6,9,24H,7-8,10H2,(H2,25,26,27,29)
InChIKeyNTARVHOEKSGYGU-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.65
Rot. Bonds1

About N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 11234948) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID11234948
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC NameN-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1n[nH]c2ccccc12)N1CCc2c([nH]c3cc(C(F)(F)F)ccc23)C1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)11-5-6-12-13-7-8-28(10-17(13)24-16(12)9-11)19(29)25-18-14-3-1-2-4-15(14)26-27-18/h1-6,9,24H,7-8,10H2,(H2,25,26,27,29)
InChIKeyNTARVHOEKSGYGU-UHFFFAOYSA-N
XLogP4.65
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 11234948) is N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(Nc1n[nH]c2ccccc12)N1CCc2c([nH]c3cc(C(F)(F)F)ccc23)C1.
What is the InChIKey of N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is NTARVHOEKSGYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)11-5-6-12-13-7-8-28(10-17(13)24-16(12)9-11)19(29)25-18-14-3-1-2-4-15(14)26-27-18/h1-6,9,24H,7-8,10H2,(H2,25,26,27,29).
What are the key properties of N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 4.65, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 11234948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).