methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C21H17FN4O3 — CID 78895990

IUPACmethyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Nc1ccc(F)cc1C#N)CC3
InChIInChI=1S/C21H17FN4O3/c1-29-20(27)12-2-4-18-15(9-12)16-11-26(7-6-19(16)24-18)21(28)25-17-5-3-14(22)8-13(17)10-23/h2-5,8-9,24H,6-7,11H2,1H3,(H,25,28)
InChIKeyWCJRPRAEEIJSKW-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.56
Rot. Bonds2

About methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 78895990) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID78895990
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Namemethyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Nc1ccc(F)cc1C#N)CC3
InChIInChI=1S/C21H17FN4O3/c1-29-20(27)12-2-4-18-15(9-12)16-11-26(7-6-19(16)24-18)21(28)25-17-5-3-14(22)8-13(17)10-23/h2-5,8-9,24H,6-7,11H2,1H3,(H,25,28)
InChIKeyWCJRPRAEEIJSKW-UHFFFAOYSA-N
XLogP3.56
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate 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

methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32759505
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 38497321
methyl 2-(6-oxo-1H-pyridazine-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756299
methyl 2-(5-bromo-2-hydroxybenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757429
methyl 2-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757825
methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86974503
methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 55829996

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 78895990) is methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Nc1ccc(F)cc1C#N)CC3.
What is the InChIKey of methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is WCJRPRAEEIJSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-29-20(27)12-2-4-18-15(9-12)16-11-26(7-6-19(16)24-18)21(28)25-17-5-3-14(22)8-13(17)10-23/h2-5,8-9,24H,6-7,11H2,1H3,(H,25,28).
What are the key properties of methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-4-fluorophenyl)carbamoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 78895990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).