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

C20H18N4O — CID 137422761

IUPAC3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C#N)cn2CCCO
InChIInChI=1S/C20H18N4O/c1-13-8-20-16(9-14(13)10-21)18(12-24(20)6-3-7-25)15-4-2-5-19(23)17(15)11-22/h2,4-5,8-9,12,25H,3,6-7,23H2,1H3
InChIKeySHSFWEIFYIUYJK-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.32
Rot. Bonds4

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

3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (PubChem CID 137422761) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
PubChem CID137422761
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C#N)cn2CCCO
InChIInChI=1S/C20H18N4O/c1-13-8-20-16(9-14(13)10-21)18(12-24(20)6-3-7-25)15-4-2-5-19(23)17(15)11-22/h2,4-5,8-9,12,25H,3,6-7,23H2,1H3
InChIKeySHSFWEIFYIUYJK-UHFFFAOYSA-N
XLogP3.32
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (CID 137422761) is 3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C#N)cn2CCCO.
What is the InChIKey of 3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The InChIKey is SHSFWEIFYIUYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-13-8-20-16(9-14(13)10-21)18(12-24(20)6-3-7-25)15-4-2-5-19(23)17(15)11-22/h2,4-5,8-9,12,25H,3,6-7,23H2,1H3.
What are the key properties of 3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-cyanophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).