1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C19H16N2O4 — CID 67592172

IUPAC1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C2C=CC3OCOC3C2)n1
InChIInChI=1S/C19H16N2O4/c22-19(23)14-8-12-11-3-1-2-4-13(11)20-18(12)17(21-14)10-5-6-15-16(7-10)25-9-24-15/h1-6,8,10,15-16,20H,7,9H2,(H,22,23)
InChIKeyVJTACYGLEDBHCL-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.20
Rot. Bonds2

About 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 67592172) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID67592172
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C2C=CC3OCOC3C2)n1
InChIInChI=1S/C19H16N2O4/c22-19(23)14-8-12-11-3-1-2-4-13(11)20-18(12)17(21-14)10-5-6-15-16(7-10)25-9-24-15/h1-6,8,10,15-16,20H,7,9H2,(H,22,23)
InChIKeyVJTACYGLEDBHCL-UHFFFAOYSA-N
XLogP3.20
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 67592172) is 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(C2C=CC3OCOC3C2)n1.
What is the InChIKey of 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VJTACYGLEDBHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-19(23)14-8-12-11-3-1-2-4-13(11)20-18(12)17(21-14)10-5-6-15-16(7-10)25-9-24-15/h1-6,8,10,15-16,20H,7,9H2,(H,22,23).
What are the key properties of 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 67592172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).