6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid

C17H19NO5 — CID 163016971

IUPAC6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid
SMILESCN1CCC2=CC(O)CC(c3cc4c(cc3C(=O)O)OCO4)C21
InChIInChI=1S/C17H19NO5/c1-18-3-2-9-4-10(19)5-12(16(9)18)11-6-14-15(23-8-22-14)7-13(11)17(20)21/h4,6-7,10,12,16,19H,2-3,5,8H2,1H3,(H,20,21)
InChIKeyAOQKBSQBUASZKT-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.59
Rot. Bonds2

About 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid

6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 163016971) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid
PubChem CID163016971
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid
SMILESCN1CCC2=CC(O)CC(c3cc4c(cc3C(=O)O)OCO4)C21
InChIInChI=1S/C17H19NO5/c1-18-3-2-9-4-10(19)5-12(16(9)18)11-6-14-15(23-8-22-14)7-13(11)17(20)21/h4,6-7,10,12,16,19H,2-3,5,8H2,1H3,(H,20,21)
InChIKeyAOQKBSQBUASZKT-UHFFFAOYSA-N
XLogP1.59
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 143947058
9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 580552
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide
CID 154730606
(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 6571569
(2S,3S,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 162653943
(5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate
CID 167657428
6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide
CID 91117664
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284
(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol phosphate
CID 56943202
benzoic acid;(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 56943230
13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[12.10.0.02,10.04,8.015,23.018,22]tetracosa-2,4(8),9,15(23),16,18(22)-hexaen-24-one
CID 163089169

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid (CID 163016971) is 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid is CN1CCC2=CC(O)CC(c3cc4c(cc3C(=O)O)OCO4)C21.
What is the InChIKey of 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is AOQKBSQBUASZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-18-3-2-9-4-10(19)5-12(16(9)18)11-6-14-15(23-8-22-14)7-13(11)17(20)21/h4,6-7,10,12,16,19H,2-3,5,8H2,1H3,(H,20,21).
What are the key properties of 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid?
6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 163016971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).