5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide

C45H32F3N9O4 — CID 160716646

IUPAC5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(C#N)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(OC(F)(F)F)cc3)cc(C#N)cc12.NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H12F3N3O2.C18H12N4O.C9H8N2O/c1-9-13-6-10(8-22)7-14(16(13)24-15(9)17(23)25)11-2-4-12(5-3-11)26-18(19,20)21;1-10-14-6-12(9-20)7-15(17(14)22-16(10)18(21)23)13-4-2-11(8-19)3-5-13;10-9(12)8-5-6-3-1-2-4-7(6)11-8/h2-7,24H,1H3,(H2,23,25);2-7,22H,1H3,(H2,21,23);1-5,11H,(H2,10,12)
InChIKeyRSOBTZKYQCNGIS-UHFFFAOYSA-N
MW819.80 g/mol
LogP8.26
Rot. Bonds6

About 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide

5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide (PubChem CID 160716646) has the molecular formula C45H32F3N9O4 and a molecular weight of 819.80 g/mol. Its IUPAC name is 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide
PubChem CID160716646
Molecular FormulaC45H32F3N9O4
Molecular Weight819.80 g/mol
Exact Mass819.25
IUPAC Name5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide
SMILESCc1c(C(N)=O)[nH]c2c(-c3ccc(C#N)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(OC(F)(F)F)cc3)cc(C#N)cc12.NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H12F3N3O2.C18H12N4O.C9H8N2O/c1-9-13-6-10(8-22)7-14(16(13)24-15(9)17(23)25)11-2-4-12(5-3-11)26-18(19,20)21;1-10-14-6-12(9-20)7-15(17(14)22-16(10)18(21)23)13-4-2-11(8-19)3-5-13;10-9(12)8-5-6-3-1-2-4-7(6)11-8/h2-7,24H,1H3,(H2,23,25);2-7,22H,1H3,(H2,21,23);1-5,11H,(H2,10,12)
InChIKeyRSOBTZKYQCNGIS-UHFFFAOYSA-N
XLogP8.26
TPSA257.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.80
LogP ≤ 58.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 145957326
CID 145957326
5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 117955401
5-Cyano-3-methyl-7-[4-(trifluoromethoxy)-phenyl]-1H-indole-2-carboxamide
CID 117955603
5-cyano-N-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 117955619
5-(cyanomethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 117955622
5-Cyano-1-methyl-7-[4-(trifluoromethoxy)phenyl]indole-2-carboxamide
CID 117963004
N-tert-butyl-5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-1-[2-(tert-butylamino)-2-oxoethyl]indole-2-carboxamide;N-tert-butyl-2-[1-[2-(tert-butylamino)-2-oxoethyl]-3-cyano-2-[4-(trifluoromethoxy)phenyl]indol-5-yl]-2-methylpropanamide
CID 145507199
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 145731016
5-chloro-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-7-(2,4-difluorophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 157289193
5-chloro-7-(4-cyanophenyl)-1,3-dimethylindole-2-carboxamide;5-chloro-7-(2,4-dichlorophenyl)-3-methyl-1H-indole-2-carboxamide;5-chloro-1,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]indole-2-carboxamide
CID 158116455
bis(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine);6-methyl-2,3,4,9-tetrahydrocarbazol-1-one;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
CID 158332570
7-(2,4-difluorophenyl)-5-fluoro-3-methyl-1H-indole-2-carboxamide;5-fluoro-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 159326193

Frequently Asked Questions

What is the IUPAC name of 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide?
The IUPAC name of 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide (CID 160716646) is 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide.
What is the SMILES notation for 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide?
The canonical SMILES for 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide is Cc1c(C(N)=O)[nH]c2c(-c3ccc(C#N)cc3)cc(C#N)cc12.Cc1c(C(N)=O)[nH]c2c(-c3ccc(OC(F)(F)F)cc3)cc(C#N)cc12.NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide?
The InChIKey is RSOBTZKYQCNGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2.C18H12N4O.C9H8N2O/c1-9-13-6-10(8-22)7-14(16(13)24-15(9)17(23)25)11-2-4-12(5-3-11)26-18(19,20)21;1-10-14-6-12(9-20)7-15(17(14)22-16(10)18(21)23)13-4-2-11(8-19)3-5-13;10-9(12)8-5-6-3-1-2-4-7(6)11-8/h2-7,24H,1H3,(H2,23,25);2-7,22H,1H3,(H2,21,23);1-5,11H,(H2,10,12).
What are the key properties of 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide?
5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide has a molecular weight of 819.80 g/mol, XLogP of 8.26, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-7-(4-cyanophenyl)-3-methyl-1H-indole-2-carboxamide;5-cyano-3-methyl-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;1H-indole-2-carboxamide is sourced from PubChem (CID 160716646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).