7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide

C34H24ClFN6O2 — CID 159159353

IUPAC7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(Cl)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(C#N)cc12
InChIInChI=1S/C17H12ClN3O.C17H12FN3O/c2*1-9-13-6-10(8-19)7-14(11-2-4-12(18)5-3-11)16(13)21-15(9)17(20)22/h2*2-7,21H,1H3,(H2,20,22)
InChIKeyKKHKZKFXXFVVQU-UHFFFAOYSA-N
MW603.06 g/mol
LogP7.02
Rot. Bonds4

About 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide

7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide (PubChem CID 159159353) has the molecular formula C34H24ClFN6O2 and a molecular weight of 603.06 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
PubChem CID159159353
Molecular FormulaC34H24ClFN6O2
Molecular Weight603.06 g/mol
Exact Mass602.16
IUPAC Name7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(Cl)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(C#N)cc12
InChIInChI=1S/C17H12ClN3O.C17H12FN3O/c2*1-9-13-6-10(8-19)7-14(11-2-4-12(18)5-3-11)16(13)21-15(9)17(20)22/h2*2-7,21H,1H3,(H2,20,22)
InChIKeyKKHKZKFXXFVVQU-UHFFFAOYSA-N
XLogP7.02
TPSA165.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.06
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-7-(3,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-1,3-dimethyl-7-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 158274700
5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
CID 160745304
7-(4-chlorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 159070669
3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 163878252
4-fluoro-3-(4-fluorophenyl)benzamide
CID 46312266
6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035836
2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
4-fluoro-3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218907

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide (CID 159159353) is 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide is Cc1c(C(N)=O)[nH]c2c(-c3ccc(Cl)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(F)cc3)cc(C#N)cc12.
What is the InChIKey of 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide?
The InChIKey is KKHKZKFXXFVVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O.C17H12FN3O/c2*1-9-13-6-10(8-19)7-14(11-2-4-12(18)5-3-11)16(13)21-15(9)17(20)22/h2*2-7,21H,1H3,(H2,20,22).
What are the key properties of 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide?
7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide has a molecular weight of 603.06 g/mol, XLogP of 7.02, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-cyano-3-methyl-1H-indole-2-carboxamide;5-cyano-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 159159353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).