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

C18H15ClN2O3 — CID 113204704

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H15ClN2O3/c1-10-13-7-12(19)3-4-14(13)21-17(10)18(22)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7,21H,8-9H2,1H3,(H,20,22)
InChIKeyFKJKAWLKFZCPSQ-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.79
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide (PubChem CID 113204704) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
PubChem CID113204704
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H15ClN2O3/c1-10-13-7-12(19)3-4-14(13)21-17(10)18(22)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7,21H,8-9H2,1H3,(H,20,22)
InChIKeyFKJKAWLKFZCPSQ-UHFFFAOYSA-N
XLogP3.79
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.79
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)-3-methyl-1H-indole-2-carboxamide
CID 110851797
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24939135
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 1192955
3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 84578399
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-yl)-6-chloro-3-methyl-1H-indole-2-carboxamide
CID 113205360
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570456
N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide
CID 113204978
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1H-quinolin-6-yl)acetamide
CID 110300545

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide (CID 113204704) is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c2ccc(Cl)cc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide?
The InChIKey is FKJKAWLKFZCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-10-13-7-12(19)3-4-14(13)21-17(10)18(22)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7,21H,8-9H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide has a molecular weight of 342.78 g/mol, XLogP of 3.79, 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)-5-chloro-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 113204704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).