1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone

C31H33N3O3 — CID 70825711

IUPAC1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccc(-c3c(N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)c1
InChIInChI=1S/C31H33N3O3/c1-20(35)22-4-2-5-24(18-22)33-23-10-8-21(9-11-23)31-30(32)28-13-12-27(37-26-14-16-36-17-15-26)19-29(28)34(31)25-6-3-7-25/h2,4-5,8-13,18-19,25-26,33H,3,6-7,14-17,32H2,1H3
InChIKeyZFOUGGBWUYLVHS-UHFFFAOYSA-N
MW495.62 g/mol
LogP7.12
Rot. Bonds7

About 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone

1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone (PubChem CID 70825711) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone
PubChem CID70825711
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccc(-c3c(N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)c1
InChIInChI=1S/C31H33N3O3/c1-20(35)22-4-2-5-24(18-22)33-23-10-8-21(9-11-23)31-30(32)28-13-12-27(37-26-14-16-36-17-15-26)19-29(28)34(31)25-6-3-7-25/h2,4-5,8-13,18-19,25-26,33H,3,6-7,14-17,32H2,1H3
InChIKeyZFOUGGBWUYLVHS-UHFFFAOYSA-N
XLogP7.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone with MolForge

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Related Compounds

4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine
CID 89039438
1-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 71177339
[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 71177365
1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine
CID 70826107
N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 89039373
1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425514
1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59424960
1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 70826196
oxolan-3-yl N-[4-(3-amino-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70805428
1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 70826222
1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59426150
1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425421

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone (CID 70825711) is 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone is CC(=O)c1cccc(Nc2ccc(-c3c(N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)c1.
What is the InChIKey of 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone?
The InChIKey is ZFOUGGBWUYLVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-20(35)22-4-2-5-24(18-22)33-23-10-8-21(9-11-23)31-30(32)28-13-12-27(37-26-14-16-36-17-15-26)19-29(28)34(31)25-6-3-7-25/h2,4-5,8-13,18-19,25-26,33H,3,6-7,14-17,32H2,1H3.
What are the key properties of 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone?
1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone has a molecular weight of 495.62 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone is sourced from PubChem (CID 70825711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).