1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile

C31H31N3O3 — CID 59424960

IUPAC1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESCOc1ccc(Nc2ccc(-c3c(C#N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1
InChIInChI=1S/C31H31N3O3/c1-35-25-11-9-23(10-12-25)33-22-7-5-21(6-8-22)31-29(20-32)28-14-13-27(37-26-15-17-36-18-16-26)19-30(28)34(31)24-3-2-4-24/h5-14,19,24,26,33H,2-4,15-18H2,1H3
InChIKeyLKWJMDIYRUDSRG-UHFFFAOYSA-N
MW493.61 g/mol
LogP7.21
Rot. Bonds7

About 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile

1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (PubChem CID 59424960) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
PubChem CID59424960
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESCOc1ccc(Nc2ccc(-c3c(C#N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1
InChIInChI=1S/C31H31N3O3/c1-35-25-11-9-23(10-12-25)33-22-7-5-21(6-8-22)31-29(20-32)28-14-13-27(37-26-15-17-36-18-16-26)19-30(28)34(31)24-3-2-4-24/h5-14,19,24,26,33H,2-4,15-18H2,1H3
InChIKeyLKWJMDIYRUDSRG-UHFFFAOYSA-N
XLogP7.21
TPSA68.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (CID 59424960) is 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is COc1ccc(Nc2ccc(-c3c(C#N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1.
What is the InChIKey of 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The InChIKey is LKWJMDIYRUDSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-35-25-11-9-23(10-12-25)33-22-7-5-21(6-8-22)31-29(20-32)28-14-13-27(37-26-15-17-36-18-16-26)19-30(28)34(31)24-3-2-4-24/h5-14,19,24,26,33H,2-4,15-18H2,1H3.
What are the key properties of 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile has a molecular weight of 493.61 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is sourced from PubChem (CID 59424960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).