3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile

C21H21N3O — CID 134395060

IUPAC3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(O)C1
InChIInChI=1S/C21H21N3O/c1-12-6-21-18(7-14(12)10-22)19(11-24(21)15-8-16(25)9-15)17-4-3-5-20(23)13(17)2/h3-7,11,15-16,25H,8-9,23H2,1-2H3
InChIKeySUVBFRRRQUCYKU-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.07
Rot. Bonds2

About 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile

3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile (PubChem CID 134395060) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile
PubChem CID134395060
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(O)C1
InChIInChI=1S/C21H21N3O/c1-12-6-21-18(7-14(12)10-22)19(11-24(21)15-8-16(25)9-15)17-4-3-5-20(23)13(17)2/h3-7,11,15-16,25H,8-9,23H2,1-2H3
InChIKeySUVBFRRRQUCYKU-UHFFFAOYSA-N
XLogP4.07
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.07
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-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile (CID 134395060) is 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(O)C1.
What is the InChIKey of 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile?
The InChIKey is SUVBFRRRQUCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-12-6-21-18(7-14(12)10-22)19(11-24(21)15-8-16(25)9-15)17-4-3-5-20(23)13(17)2/h3-7,11,15-16,25H,8-9,23H2,1-2H3.
What are the key properties of 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile?
3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 134395060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).