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

C19H18FN3O — CID 137367859

IUPAC3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1F)cn2CCCO
InChIInChI=1S/C19H18FN3O/c1-12-8-18-15(9-13(12)10-21)16(11-23(18)6-3-7-24)14-4-2-5-17(22)19(14)20/h2,4-5,8-9,11,24H,3,6-7,22H2,1H3
InChIKeyGHVRCWGQSQLBNC-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.59
Rot. Bonds4

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

3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (PubChem CID 137367859) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
PubChem CID137367859
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1F)cn2CCCO
InChIInChI=1S/C19H18FN3O/c1-12-8-18-15(9-13(12)10-21)16(11-23(18)6-3-7-24)14-4-2-5-17(22)19(14)20/h2,4-5,8-9,11,24H,3,6-7,22H2,1H3
InChIKeyGHVRCWGQSQLBNC-UHFFFAOYSA-N
XLogP3.59
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (CID 137367859) is 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(N)c1F)cn2CCCO.
What is the InChIKey of 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The InChIKey is GHVRCWGQSQLBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-12-8-18-15(9-13(12)10-21)16(11-23(18)6-3-7-24)14-4-2-5-17(22)19(14)20/h2,4-5,8-9,11,24H,3,6-7,22H2,1H3.
What are the key properties of 3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile has a molecular weight of 323.37 g/mol, XLogP of 3.59, 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-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137367859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).