[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate

C27H25NO5 — CID 3504563

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1OC
InChIInChI=1S/C27H25NO5/c1-3-15-32-23-14-13-19(16-24(23)31-2)27(30)33-26(18-9-5-4-6-10-18)25(29)21-17-28-22-12-8-7-11-20(21)22/h4-14,16-17,26,28H,3,15H2,1-2H3
InChIKeySTXSHCXOKVBXTN-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.75
Rot. Bonds9

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate (PubChem CID 3504563) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
PubChem CID3504563
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1OC
InChIInChI=1S/C27H25NO5/c1-3-15-32-23-14-13-19(16-24(23)31-2)27(30)33-26(18-9-5-4-6-10-18)25(29)21-17-28-22-12-8-7-11-20(21)22/h4-14,16-17,26,28H,3,15H2,1-2H3
InChIKeySTXSHCXOKVBXTN-UHFFFAOYSA-N
XLogP5.75
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate with MolForge

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Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 3388091
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903355
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4683135
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
CID 4830727
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
CID 2557318
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3908081
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 18205599
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate (CID 3504563) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1OC.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate?
The InChIKey is STXSHCXOKVBXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-3-15-32-23-14-13-19(16-24(23)31-2)27(30)33-26(18-9-5-4-6-10-18)25(29)21-17-28-22-12-8-7-11-20(21)22/h4-14,16-17,26,28H,3,15H2,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate has a molecular weight of 443.50 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate is sourced from PubChem (CID 3504563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).