1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile

C26H25N5OS — CID 143509280

IUPAC1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile
SMILESCNc1ccc(-c2c(C#N)c3ccc(OCCSc4ncccn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H25N5OS/c1-28-19-8-6-18(7-9-19)25-23(17-27)22-11-10-21(16-24(22)31(25)20-4-2-5-20)32-14-15-33-26-29-12-3-13-30-26/h3,6-13,16,20,28H,2,4-5,14-15H2,1H3
InChIKeyMHCHQGJCEULIIA-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.91
Rot. Bonds8

About 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile

1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile (PubChem CID 143509280) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile
PubChem CID143509280
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile
SMILESCNc1ccc(-c2c(C#N)c3ccc(OCCSc4ncccn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H25N5OS/c1-28-19-8-6-18(7-9-19)25-23(17-27)22-11-10-21(16-24(22)31(25)20-4-2-5-20)32-14-15-33-26-29-12-3-13-30-26/h3,6-13,16,20,28H,2,4-5,14-15H2,1H3
InChIKeyMHCHQGJCEULIIA-UHFFFAOYSA-N
XLogP5.91
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
CID 143509716
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
1-cyclobutyl-6-(2-methoxyethoxy)-2-phenylindole-3-carbonitrile
CID 91127779
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386
cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425395
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide
CID 25051841
N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide
CID 59430651
1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile
CID 143510959
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-pyrrol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 70798049
1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile
CID 88979339
1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
CID 59430625

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile (CID 143509280) is 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile is CNc1ccc(-c2c(C#N)c3ccc(OCCSc4ncccn4)cc3n2C2CCC2)cc1.
What is the InChIKey of 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile?
The InChIKey is MHCHQGJCEULIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-28-19-8-6-18(7-9-19)25-23(17-27)22-11-10-21(16-24(22)31(25)20-4-2-5-20)32-14-15-33-26-29-12-3-13-30-26/h3,6-13,16,20,28H,2,4-5,14-15H2,1H3.
What are the key properties of 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile?
1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile has a molecular weight of 455.59 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile is sourced from PubChem (CID 143509280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).