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

C32H33N3O3 — CID 59426150

IUPAC1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESCOc1ccc(Nc2ccc(-c3c(C#N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1C
InChIInChI=1S/C32H33N3O3/c1-21-18-24(10-13-31(21)36-2)34-23-8-6-22(7-9-23)32-29(20-33)28-12-11-27(38-26-14-16-37-17-15-26)19-30(28)35(32)25-4-3-5-25/h6-13,18-19,25-26,34H,3-5,14-17H2,1-2H3
InChIKeyNKDJEJAHSCWXFW-UHFFFAOYSA-N
MW507.63 g/mol
LogP7.52
Rot. Bonds7

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

1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (PubChem CID 59426150) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
PubChem CID59426150
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESCOc1ccc(Nc2ccc(-c3c(C#N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1C
InChIInChI=1S/C32H33N3O3/c1-21-18-24(10-13-31(21)36-2)34-23-8-6-22(7-9-23)32-29(20-33)28-12-11-27(38-26-14-16-37-17-15-26)19-30(28)35(32)25-4-3-5-25/h6-13,18-19,25-26,34H,3-5,14-17H2,1-2H3
InChIKeyNKDJEJAHSCWXFW-UHFFFAOYSA-N
XLogP7.52
TPSA68.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59424960
1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 143509305
2,4-dimethylpentan-3-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425190
1-cyclobutyl-6-(oxan-4-yloxy)-2-(4-pyrimidin-2-yloxyphenyl)indole-3-carbonitrile
CID 59426242
[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59606515
4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine
CID 89039438
[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl] pyrrolidine-1-carboxylate
CID 59425430
1-cyclopropylethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425516
[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425038
1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile
CID 59425221
1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone
CID 70825711
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425813

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (CID 59426150) is 1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is COc1ccc(Nc2ccc(-c3c(C#N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1C.
What is the InChIKey of 1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The InChIKey is NKDJEJAHSCWXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-21-18-24(10-13-31(21)36-2)34-23-8-6-22(7-9-23)32-29(20-33)28-12-11-27(38-26-14-16-37-17-15-26)19-30(28)35(32)25-4-3-5-25/h6-13,18-19,25-26,34H,3-5,14-17H2,1-2H3.
What are the key properties of 1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile has a molecular weight of 507.63 g/mol, XLogP of 7.52, 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-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is sourced from PubChem (CID 59426150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).