1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

C20H18N2O4 — CID 113090206

IUPAC1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc2c(c1)OCO2)C3
InChIInChI=1S/C20H18N2O4/c1-24-13-3-4-16-15(9-13)14-6-7-22(10-17(14)21-16)20(23)12-2-5-18-19(8-12)26-11-25-18/h2-5,8-9,21H,6-7,10-11H2,1H3
InChIKeyTXHASNCZCACNBV-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.10
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 113090206) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID113090206
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc2c(c1)OCO2)C3
InChIInChI=1S/C20H18N2O4/c1-24-13-3-4-16-15(9-13)14-6-7-22(10-17(14)21-16)20(23)12-2-5-18-19(8-12)26-11-25-18/h2-5,8-9,21H,6-7,10-11H2,1H3
InChIKeyTXHASNCZCACNBV-UHFFFAOYSA-N
XLogP3.10
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71753425
1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110867184
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113090173
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865620
1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
CID 113090208
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 50805950
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46969560
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 134794583
1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134789525

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 113090206) is 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc2c(c1)OCO2)C3.
What is the InChIKey of 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is TXHASNCZCACNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-24-13-3-4-16-15(9-13)14-6-7-22(10-17(14)21-16)20(23)12-2-5-18-19(8-12)26-11-25-18/h2-5,8-9,21H,6-7,10-11H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 350.37 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 113090206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).