[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate

C22H23NO4 — CID 4014387

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H23NO4/c1-15(2)11-12-26-17-9-7-16(8-10-17)22(25)27-14-21(24)19-13-23-20-6-4-3-5-18(19)20/h3-10,13,15,23H,11-12,14H2,1-2H3
InChIKeyOPXSLAHXXNZWGI-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.63
Rot. Bonds8

About [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate (PubChem CID 4014387) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
PubChem CID4014387
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H23NO4/c1-15(2)11-12-26-17-9-7-16(8-10-17)22(25)27-14-21(24)19-13-23-20-6-4-3-5-18(19)20/h3-10,13,15,23H,11-12,14H2,1-2H3
InChIKeyOPXSLAHXXNZWGI-UHFFFAOYSA-N
XLogP4.63
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 4035704
[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-(1H-indol-3-yl)methanone
CID 86147532
(2-naphthalen-2-yl-2-oxoethyl) 1H-indole-3-carboxylate
CID 27535021
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 4004655
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 2689640
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenoxybenzoate
CID 3384233
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 8002292
1-(1H-indol-3-yl)-2-(4-phenyldiazenylphenoxy)ethanone
CID 3534156
[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 42966092

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate (CID 4014387) is [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate is CC(C)CCOc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The InChIKey is OPXSLAHXXNZWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15(2)11-12-26-17-9-7-16(8-10-17)22(25)27-14-21(24)19-13-23-20-6-4-3-5-18(19)20/h3-10,13,15,23H,11-12,14H2,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate has a molecular weight of 365.43 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 4014387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).