1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one

C23H27NO6 — CID 71195175

IUPAC1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one
SMILESCCCCOCCCN1C(=O)C(CO)(c2cc3c(cc2O)OCO3)c2ccccc21
InChIInChI=1S/C23H27NO6/c1-2-3-10-28-11-6-9-24-18-8-5-4-7-16(18)23(14-25,22(24)27)17-12-20-21(13-19(17)26)30-15-29-20/h4-5,7-8,12-13,25-26H,2-3,6,9-11,14-15H2,1H3
InChIKeyGECREOKHNGAOQK-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.95
Rot. Bonds9

About 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one

1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one (PubChem CID 71195175) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one
PubChem CID71195175
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one
SMILESCCCCOCCCN1C(=O)C(CO)(c2cc3c(cc2O)OCO3)c2ccccc21
InChIInChI=1S/C23H27NO6/c1-2-3-10-28-11-6-9-24-18-8-5-4-7-16(18)23(14-25,22(24)27)17-12-20-21(13-19(17)26)30-15-29-20/h4-5,7-8,12-13,25-26H,2-3,6,9-11,14-15H2,1H3
InChIKeyGECREOKHNGAOQK-UHFFFAOYSA-N
XLogP2.95
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one
CID 69108773
ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate
CID 143313905
3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 123841269
(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one
CID 86699464
(7R)-1'-pentylspiro[6H-cyclopenta[f][1,3]benzodioxole-7,3'-indole]-2',5-dione
CID 166449110
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one
CID 12004407
1'-[3-(2-ethoxyethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642059
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
CID 92953538
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
CID 66642249
4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641849
1-ethyl-2-methylbenzene;(3S)-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)-1-methylindol-2-one;methane;(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(8S)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one;(3S)-spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-2-one
CID 158849136

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one?
The IUPAC name of 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one (CID 71195175) is 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one?
The canonical SMILES for 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one is CCCCOCCCN1C(=O)C(CO)(c2cc3c(cc2O)OCO3)c2ccccc21.
What is the InChIKey of 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one?
The InChIKey is GECREOKHNGAOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-2-3-10-28-11-6-9-24-18-8-5-4-7-16(18)23(14-25,22(24)27)17-12-20-21(13-19(17)26)30-15-29-20/h4-5,7-8,12-13,25-26H,2-3,6,9-11,14-15H2,1H3.
What are the key properties of 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one?
1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one has a molecular weight of 413.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)indol-2-one is sourced from PubChem (CID 71195175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).