5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid

C16H11NO5 — CID 5039380

IUPAC5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Oc3ccc4c(c3)OCO4)ccc2[nH]1
InChIInChI=1S/C16H11NO5/c18-16(19)13-6-9-5-10(1-3-12(9)17-13)22-11-2-4-14-15(7-11)21-8-20-14/h1-7,17H,8H2,(H,18,19)
InChIKeyRLSKZPKOSNJBMR-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.39
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid

5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid (PubChem CID 5039380) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid
PubChem CID5039380
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Oc3ccc4c(c3)OCO4)ccc2[nH]1
InChIInChI=1S/C16H11NO5/c18-16(19)13-6-9-5-10(1-3-12(9)17-13)22-11-2-4-14-15(7-11)21-8-20-14/h1-7,17H,8H2,(H,18,19)
InChIKeyRLSKZPKOSNJBMR-UHFFFAOYSA-N
XLogP3.39
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenoxy-1H-indole-2-carboxamide
CID 58720348
4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
CID 63076520
5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid
CID 90913435
8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-6-carboxylic acid
CID 63376945
4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
CID 28604714
5H-[1,3]dioxolo[4,5-f]indole-6-carbonyl chloride
CID 10822981
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1H-indole-2-carboxamide
CID 26444163
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
5-(2-aminoacetyl)-1H-indole-2-carboxylic acid
CID 170861029
4-(1,3-benzodioxol-5-yloxy)-1H-pyridazin-6-one
CID 103241265

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid (CID 5039380) is 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(Oc3ccc4c(c3)OCO4)ccc2[nH]1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid?
The InChIKey is RLSKZPKOSNJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-16(19)13-6-9-5-10(1-3-12(9)17-13)22-11-2-4-14-15(7-11)21-8-20-14/h1-7,17H,8H2,(H,18,19).
What are the key properties of 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid?
5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 5039380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).