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

C22H22N2O4 — CID 113203962

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CC(C(=O)NCc1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C22H22N2O4/c1-26-15-4-6-19-17(10-15)16-9-14(3-5-18(16)24-19)22(25)23-11-13-2-7-20-21(8-13)28-12-27-20/h2,4,6-8,10,14,24H,3,5,9,11-12H2,1H3,(H,23,25)
InChIKeyIJGOBCLYNNLSFR-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.33
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide (PubChem CID 113203962) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
PubChem CID113203962
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CC(C(=O)NCc1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C22H22N2O4/c1-26-15-4-6-19-17(10-15)16-9-14(3-5-18(16)24-19)22(25)23-11-13-2-7-20-21(8-13)28-12-27-20/h2,4,6-8,10,14,24H,3,5,9,11-12H2,1H3,(H,23,25)
InChIKeyIJGOBCLYNNLSFR-UHFFFAOYSA-N
XLogP3.33
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113204107
N-[2-(dimethylamino)ethyl]-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203942
N-[2-(4-chlorophenyl)ethyl]-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203979
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
CID 125123129
N-tert-butyl-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203990
6-methoxy-N-(2-morpholin-4-ylethyl)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203943
N-cyclohexyl-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203935
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9396752
N-(3-aminophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 84612967
6-chloro-N-[2-(3-methoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203865
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-(4-methylphenyl)acetamide
CID 113097076
N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 91628324

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide (CID 113203962) is N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide is COc1ccc2[nH]c3c(c2c1)CC(C(=O)NCc1ccc2c(c1)OCO2)CC3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
The InChIKey is IJGOBCLYNNLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-15-4-6-19-17(10-15)16-9-14(3-5-18(16)24-19)22(25)23-11-13-2-7-20-21(8-13)28-12-27-20/h2,4,6-8,10,14,24H,3,5,9,11-12H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide is sourced from PubChem (CID 113203962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).