methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate

C23H25NO5 — CID 12003986

IUPACmethyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate
SMILESCCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H25NO5/c1-3-4-7-12-24-18-9-6-5-8-17(18)23(22(24)26,14-21(25)27-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3
InChIKeyBDOHZQWERPJXOY-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.80
Rot. Bonds7

About methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate

methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate (PubChem CID 12003986) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate
PubChem CID12003986
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate
SMILESCCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H25NO5/c1-3-4-7-12-24-18-9-6-5-8-17(18)23(22(24)26,14-21(25)27-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3
InChIKeyBDOHZQWERPJXOY-UHFFFAOYSA-N
XLogP3.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Xen-907
CID 11998198
N-Phenylethylcrinasiadine
CID 71452576
Anhydrolycorinone
CID 321920
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
2-{1''-Benzyl-5-methoxy-1,2-dihydrospiro[indole-3,3''-pyrrolidine]-2,2'',5''-trione}acetic acid
CID 24776279
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-phenyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10792319
1''-Pentyl-6,7-dihydrospiro[indeno[5,6-d][1,3]dioxole-5,3''-indolin]-2''-one
CID 11998203
3-(Benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-pentylindolin-2-one
CID 12004337
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclopropylmethyl)-3-hydroxyindolin-2-one
CID 12004352
3-(Benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indolin-2-one
CID 12004354
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindolin-2-one
CID 12004357
3-(Benzo[d][1,3]dioxol-5-yl)-1-hexyl-3-hydroxyindolin-2-one
CID 12004359

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate?
The IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate (CID 12003986) is methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate is CCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate?
The InChIKey is BDOHZQWERPJXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-4-7-12-24-18-9-6-5-8-17(18)23(22(24)26,14-21(25)27-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3.
What are the key properties of methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate?
methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate has a molecular weight of 395.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate is sourced from PubChem (CID 12003986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).