1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

C19H16N2O3 — CID 110867184

IUPAC1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H16N2O3/c22-19(12-5-6-17-18(9-12)24-11-23-17)21-8-7-14-13-3-1-2-4-15(13)20-16(14)10-21/h1-6,9,20H,7-8,10-11H2
InChIKeyOTCJEYOACIILJW-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.10
Rot. Bonds1

About 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 110867184) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID110867184
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H16N2O3/c22-19(12-5-6-17-18(9-12)24-11-23-17)21-8-7-14-13-3-1-2-4-15(13)20-16(14)10-21/h1-6,9,20H,7-8,10-11H2
InChIKeyOTCJEYOACIILJW-UHFFFAOYSA-N
XLogP3.10
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 113090206
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid
CID 142161808
ethyl 3-(1,3-benzodioxole-5-carbonyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640451
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45232480
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 50805950
[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 118705915
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110397351

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 110867184) is 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is OTCJEYOACIILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-19(12-5-6-17-18(9-12)24-11-23-17)21-8-7-14-13-3-1-2-4-15(13)20-16(14)10-21/h1-6,9,20H,7-8,10-11H2.
What are the key properties of 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 320.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 110867184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).