1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone

C29H32N2O4 — CID 86728918

IUPAC1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCOC(C)(C)C)c1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)35-15-14-34-23-17-21(16-22(18-23)33-4)31-27(20-10-6-5-7-11-20)28(32)25-19-30-26-13-9-8-12-24(25)26/h5-13,16-19,27,30-31H,14-15H2,1-4H3
InChIKeyYOEDVQZRECRYSL-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.41
Rot. Bonds10

About 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone

1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone (PubChem CID 86728918) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone
PubChem CID86728918
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCOC(C)(C)C)c1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)35-15-14-34-23-17-21(16-22(18-23)33-4)31-27(20-10-6-5-7-11-20)28(32)25-19-30-26-13-9-8-12-24(25)26/h5-13,16-19,27,30-31H,14-15H2,1-4H3
InChIKeyYOEDVQZRECRYSL-UHFFFAOYSA-N
XLogP6.41
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyanilino)-2-(4-fluorophenyl)-1-[5-(2-hydroxyethyl)-1H-indol-3-yl]ethanone
CID 86729132
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
1-(5-methoxy-1H-indol-3-yl)-2-[(2-methoxy-4-pyridinyl)amino]-2-phenylethanone
CID 86728681
2-(3-hydroxyanilino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86729082
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665
(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 41146002
1-(1H-indol-3-yl)-2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-phenylethanone
CID 86728658
1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 123459596
1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone
CID 86728635
1-(7-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 86728829
2-(furan-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
CID 86728606
1-(1H-indol-3-yl)-2-[(6-methoxypyrazin-2-yl)amino]-2-phenylethanone
CID 86728916

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone (CID 86728918) is 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone is COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCOC(C)(C)C)c1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone?
The InChIKey is YOEDVQZRECRYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-29(2,3)35-15-14-34-23-17-21(16-22(18-23)33-4)31-27(20-10-6-5-7-11-20)28(32)25-19-30-26-13-9-8-12-24(25)26/h5-13,16-19,27,30-31H,14-15H2,1-4H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone?
1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone has a molecular weight of 472.59 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone is sourced from PubChem (CID 86728918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).