N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide

C22H22N2O3 — CID 113204107

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
SMILESCc1ccc2[nH]c3c(c2c1)CC(C(=O)NCc1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C22H22N2O3/c1-13-2-5-18-16(8-13)17-10-15(4-6-19(17)24-18)22(25)23-11-14-3-7-20-21(9-14)27-12-26-20/h2-3,5,7-9,15,24H,4,6,10-12H2,1H3,(H,23,25)
InChIKeyVSBQVWHSMMYNAC-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.63
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide (PubChem CID 113204107) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
PubChem CID113204107
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
SMILESCc1ccc2[nH]c3c(c2c1)CC(C(=O)NCc1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C22H22N2O3/c1-13-2-5-18-16(8-13)17-10-15(4-6-19(17)24-18)22(25)23-11-14-3-7-20-21(9-14)27-12-26-20/h2-3,5,7-9,15,24H,4,6,10-12H2,1H3,(H,23,25)
InChIKeyVSBQVWHSMMYNAC-UHFFFAOYSA-N
XLogP3.63
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203962
N-(2-aminoethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 84612972
N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 91628324
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(3,4-dimethoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113204168
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40789968
N-butyl-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203690
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
N-[2-(dimethylamino)ethyl]-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203942
N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
CID 78211627

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide (CID 113204107) is N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide is Cc1ccc2[nH]c3c(c2c1)CC(C(=O)NCc1ccc2c(c1)OCO2)CC3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The InChIKey is VSBQVWHSMMYNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13-2-5-18-16(8-13)17-10-15(4-6-19(17)24-18)22(25)23-11-14-3-7-20-21(9-14)27-12-26-20/h2-3,5,7-9,15,24H,4,6,10-12H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide is sourced from PubChem (CID 113204107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).