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

C26H22N2O4 — CID 45232480

IUPAC1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H22N2O4/c1-30-21-9-5-3-7-19(21)25-24-18(17-6-2-4-8-20(17)27-24)12-13-28(25)26(29)16-10-11-22-23(14-16)32-15-31-22/h2-11,14,25,27H,12-13,15H2,1H3
InChIKeyNUFIVTGISWDEBR-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.69
Rot. Bonds3

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

1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 45232480) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID45232480
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H22N2O4/c1-30-21-9-5-3-7-19(21)25-24-18(17-6-2-4-8-20(17)27-24)12-13-28(25)26(29)16-10-11-22-23(14-16)32-15-31-22/h2-11,14,25,27H,12-13,15H2,1H3
InChIKeyNUFIVTGISWDEBR-UHFFFAOYSA-N
XLogP4.69
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.69
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

1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 50805950
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239798
(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92820069
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 4273990
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 7651201
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone
CID 4276031
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 44758795
(3,4-dimethoxyphenyl)-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730448

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 45232480) is 1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is NUFIVTGISWDEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-30-21-9-5-3-7-19(21)25-24-18(17-6-2-4-8-20(17)27-24)12-13-28(25)26(29)16-10-11-22-23(14-16)32-15-31-22/h2-11,14,25,27H,12-13,15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 426.47 g/mol, XLogP of 4.69, 3 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-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 45232480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).