1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile

C21H20N2O — CID 143511080

IUPAC1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
SMILESCOc1ccc2c(c1)c(C#N)c(-c1ccc(C)cc1)n2C1CCC1
InChIInChI=1S/C21H20N2O/c1-14-6-8-15(9-7-14)21-19(13-22)18-12-17(24-2)10-11-20(18)23(21)16-4-3-5-16/h6-12,16H,3-5H2,1-2H3
InChIKeyMUPRHWKZDKLWEF-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.22
Rot. Bonds3

About 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile

1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile (PubChem CID 143511080) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
PubChem CID143511080
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
SMILESCOc1ccc2c(c1)c(C#N)c(-c1ccc(C)cc1)n2C1CCC1
InChIInChI=1S/C21H20N2O/c1-14-6-8-15(9-7-14)21-19(13-22)18-12-17(24-2)10-11-20(18)23(21)16-4-3-5-16/h6-12,16H,3-5H2,1-2H3
InChIKeyMUPRHWKZDKLWEF-UHFFFAOYSA-N
XLogP5.22
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 70859124
1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile
CID 59430508
1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59424960
1-cyclobutyl-6-(2-methoxyethoxy)-2-phenylindole-3-carbonitrile
CID 91127779
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59426150
2-(4-ethoxyphenyl)-1-ethyl-5-methoxyindole-3-carbonitrile
CID 58694355
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile
CID 141298540
2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile
CID 143185147
6-methoxy-2-(4-methylphenyl)-1-pentan-3-ylindole-3-carbonitrile
CID 143509596
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile (CID 143511080) is 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile is COc1ccc2c(c1)c(C#N)c(-c1ccc(C)cc1)n2C1CCC1.
What is the InChIKey of 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile?
The InChIKey is MUPRHWKZDKLWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-14-6-8-15(9-7-14)21-19(13-22)18-12-17(24-2)10-11-20(18)23(21)16-4-3-5-16/h6-12,16H,3-5H2,1-2H3.
What are the key properties of 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile?
1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile has a molecular weight of 316.40 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile is sourced from PubChem (CID 143511080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).