1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile

C28H31N5O2 — CID 88979339

IUPAC1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile
SMILESCC(C)NC(C)Nc1ccc(-c2c(C#N)c3ccc(OCc4cocn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H31N5O2/c1-18(2)31-19(3)32-21-9-7-20(8-10-21)28-26(14-29)25-12-11-24(35-16-22-15-34-17-30-22)13-27(25)33(28)23-5-4-6-23/h7-13,15,17-19,23,31-32H,4-6,16H2,1-3H3
InChIKeyMSIZXCJXGCHKAX-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.23
Rot. Bonds9

About 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile

1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile (PubChem CID 88979339) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile
PubChem CID88979339
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile
SMILESCC(C)NC(C)Nc1ccc(-c2c(C#N)c3ccc(OCc4cocn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H31N5O2/c1-18(2)31-19(3)32-21-9-7-20(8-10-21)28-26(14-29)25-12-11-24(35-16-22-15-34-17-30-22)13-27(25)33(28)23-5-4-6-23/h7-13,15,17-19,23,31-32H,4-6,16H2,1-3H3
InChIKeyMSIZXCJXGCHKAX-UHFFFAOYSA-N
XLogP6.23
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide
CID 25051841
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea
CID 59430480
1-cyclobutyl-2-[4-(methylamino)phenyl]-6-(2-pyrimidin-2-ylsulfanylethoxy)indole-3-carbonitrile
CID 143509280
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
CID 59425011
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
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-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile
CID 59430508
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-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile (CID 88979339) is 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile is CC(C)NC(C)Nc1ccc(-c2c(C#N)c3ccc(OCc4cocn4)cc3n2C2CCC2)cc1.
What is the InChIKey of 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile?
The InChIKey is MSIZXCJXGCHKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-18(2)31-19(3)32-21-9-7-20(8-10-21)28-26(14-29)25-12-11-24(35-16-22-15-34-17-30-22)13-27(25)33(28)23-5-4-6-23/h7-13,15,17-19,23,31-32H,4-6,16H2,1-3H3.
What are the key properties of 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile?
1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(1,3-oxazol-4-ylmethoxy)-2-[4-[1-(propan-2-ylamino)ethylamino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 88979339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).