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

C25H28N4O3S — CID 143509305

IUPAC1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESCNS(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C25H28N4O3S/c1-27-33(30)28-18-7-5-17(6-8-18)25-23(16-26)22-10-9-21(32-20-11-13-31-14-12-20)15-24(22)29(25)19-3-2-4-19/h5-10,15,19-20,27-28H,2-4,11-14H2,1H3
InChIKeyHIRDNCLXXJRHPA-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.67
Rot. Bonds7

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

1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (PubChem CID 143509305) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
PubChem CID143509305
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
SMILESCNS(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C25H28N4O3S/c1-27-33(30)28-18-7-5-17(6-8-18)25-23(16-26)22-10-9-21(32-20-11-13-31-14-12-20)15-24(22)29(25)19-3-2-4-19/h5-10,15,19-20,27-28H,2-4,11-14H2,1H3
InChIKeyHIRDNCLXXJRHPA-UHFFFAOYSA-N
XLogP4.67
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59424960
[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59606515
2,4-dimethylpentan-3-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425190
1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59426150
1-cyclobutyl-6-(oxan-4-yloxy)-2-(4-pyrimidin-2-yloxyphenyl)indole-3-carbonitrile
CID 59426242
[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
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425527
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425813
1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile
CID 59425221
[(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425784

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile (CID 143509305) is 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is CNS(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.
What is the InChIKey of 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
The InChIKey is HIRDNCLXXJRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-27-33(30)28-18-7-5-17(6-8-18)25-23(16-26)22-10-9-21(32-20-11-13-31-14-12-20)15-24(22)29(25)19-3-2-4-19/h5-10,15,19-20,27-28H,2-4,11-14H2,1H3.
What are the key properties of 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile?
1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile has a molecular weight of 464.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile is sourced from PubChem (CID 143509305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).