N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide

C18H16N2O3 — CID 110851797

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3/c1-11-13-4-2-3-5-14(13)20-17(11)18(21)19-9-12-6-7-15-16(8-12)23-10-22-15/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyCHFWVOKAHAEYOH-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.14
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide (PubChem CID 110851797) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
PubChem CID110851797
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3/c1-11-13-4-2-3-5-14(13)20-17(11)18(21)19-9-12-6-7-15-16(8-12)23-10-22-15/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyCHFWVOKAHAEYOH-UHFFFAOYSA-N
XLogP3.14
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide 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

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 113204704
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24939135
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 27761173
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-2-methyl-1H-indole-3-carboxamide
CID 110851693
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 74246041
ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42998632
N-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-2-methyl-1H-indole-3-carboxamide
CID 110851704
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
CID 2373674

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide (CID 110851797) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide?
The InChIKey is CHFWVOKAHAEYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-13-4-2-3-5-14(13)20-17(11)18(21)19-9-12-6-7-15-16(8-12)23-10-22-15/h2-8,20H,9-10H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 3.14, 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)-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 110851797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).