3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide

C19H15F2N3O — CID 39854648

IUPAC3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide
SMILESCc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H15F2N3O/c1-11-15(16-8-14(20)9-17(21)18(16)24-11)5-6-23-19(25)13-4-2-3-12(7-13)10-22/h2-4,7-9,24H,5-6H2,1H3,(H,23,25)
InChIKeyLHVSQJPEHRKKSI-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.60
Rot. Bonds4

About 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide

3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide (PubChem CID 39854648) has the molecular formula C19H15F2N3O and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide
PubChem CID39854648
Molecular FormulaC19H15F2N3O
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide
SMILESCc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H15F2N3O/c1-11-15(16-8-14(20)9-17(21)18(16)24-11)5-6-23-19(25)13-4-2-3-12(7-13)10-22/h2-4,7-9,24H,5-6H2,1H3,(H,23,25)
InChIKeyLHVSQJPEHRKKSI-UHFFFAOYSA-N
XLogP3.60
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 25173241
N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1H-imidazole-5-carboxamide
CID 86284497
3-cyano-N-(2-methoxyethyl)benzamide
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CID 89102295
CID 89102295
N-[2-(7-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]quinoxaline-6-carboxamide
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CID 110665732
3-cyano-N-[2-(2-hydroxyphenyl)ethyl]benzamide
CID 110605229
(2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 97122669
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]benzamide
CID 110791169
3-cyano-N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 110717665

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide?
The IUPAC name of 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide (CID 39854648) is 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide is Cc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide?
The InChIKey is LHVSQJPEHRKKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O/c1-11-15(16-8-14(20)9-17(21)18(16)24-11)5-6-23-19(25)13-4-2-3-12(7-13)10-22/h2-4,7-9,24H,5-6H2,1H3,(H,23,25).
What are the key properties of 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide?
3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide has a molecular weight of 339.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 39854648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).