3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile

C19H17F2N3O — CID 137367835

IUPAC3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1c(F)ccc(N)c1F)cn2CCCO
InChIInChI=1S/C19H17F2N3O/c1-11-7-17-13(8-12(11)9-22)14(10-24(17)5-2-6-25)18-15(20)3-4-16(23)19(18)21/h3-4,7-8,10,25H,2,5-6,23H2,1H3
InChIKeyGBPTVGZGLZTKFJ-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.73
Rot. Bonds4

About 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile

3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (PubChem CID 137367835) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
PubChem CID137367835
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1c(F)ccc(N)c1F)cn2CCCO
InChIInChI=1S/C19H17F2N3O/c1-11-7-17-13(8-12(11)9-22)14(10-24(17)5-2-6-25)18-15(20)3-4-16(23)19(18)21/h3-4,7-8,10,25H,2,5-6,23H2,1H3
InChIKeyGBPTVGZGLZTKFJ-UHFFFAOYSA-N
XLogP3.73
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Lysergol
CID 14987
Lysergole
CID 3982
[(6aS,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 6604277
Isolysergol
CID 929091
(4-Fluoro-3-methyl-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-dipropyl-amine
CID 10425027
2-(4-methyl-5-phenyl-1H-indol-3-yl)acetonitrile
CID 44533920
US9682968, Example-5-2
CID 90468038
US9682968, Example-2b(+)
CID 117822670
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640074
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640079
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640145
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-2-hydroxy-2-methylpropanamide
CID 126505404

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (CID 137367835) is 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1c(F)ccc(N)c1F)cn2CCCO.
What is the InChIKey of 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The InChIKey is GBPTVGZGLZTKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-11-7-17-13(8-12(11)9-22)14(10-24(17)5-2-6-25)18-15(20)3-4-16(23)19(18)21/h3-4,7-8,10,25H,2,5-6,23H2,1H3.
What are the key properties of 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile has a molecular weight of 341.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137367835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).