3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile

C28H27N3O — CID 137375949

IUPAC3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(OCc2ccccc2)C1
InChIInChI=1S/C28H27N3O/c1-18-11-28-25(12-21(18)15-29)26(24-9-6-10-27(30)19(24)2)16-31(28)22-13-23(14-22)32-17-20-7-4-3-5-8-20/h3-12,16,22-23H,13-14,17,30H2,1-2H3
InChIKeyGWUOZPDROIKUAG-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.30
Rot. Bonds5

About 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile

3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile (PubChem CID 137375949) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile
PubChem CID137375949
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(OCc2ccccc2)C1
InChIInChI=1S/C28H27N3O/c1-18-11-28-25(12-21(18)15-29)26(24-9-6-10-27(30)19(24)2)16-31(28)22-13-23(14-22)32-17-20-7-4-3-5-8-20/h3-12,16,22-23H,13-14,17,30H2,1-2H3
InChIKeyGWUOZPDROIKUAG-UHFFFAOYSA-N
XLogP6.30
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1''-[4-(1-methyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10362072
US9682968, Example-4b (+)
CID 90468037
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10322400
3-(3-Amino-2-methylphenyl)-1-(trans-4-hydroxycyclohexyl)-6-methyl-1H-indole-5-carbonitrile
CID 130201615
3-(3-Amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile
CID 134395060
3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 134395087
3-(3-Amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile
CID 138494685
8-(1H-indol-5-yl)-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360702
[4-(4-Methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraen-8-yl)phenyl]methanol
CID 51360704
8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360707
1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 72793661
1-(4-fluorophenyl)-1-[3-[1H-indol-3-ylmethyl(methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 72793681

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile (CID 137375949) is 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CC(OCc2ccccc2)C1.
What is the InChIKey of 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile?
The InChIKey is GWUOZPDROIKUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-18-11-28-25(12-21(18)15-29)26(24-9-6-10-27(30)19(24)2)16-31(28)22-13-23(14-22)32-17-20-7-4-3-5-8-20/h3-12,16,22-23H,13-14,17,30H2,1-2H3.
What are the key properties of 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile?
3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile has a molecular weight of 421.54 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile is sourced from PubChem (CID 137375949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).