N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

C18H16N2O3 — CID 3245398

IUPACN-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc2[nH]1
InChIInChI=1S/C18H16N2O3/c1-11-6-14-7-12(2-4-15(14)20-11)9-19-18(21)13-3-5-16-17(8-13)23-10-22-16/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyADMPUFZQCOSOLT-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.14
Rot. Bonds3

About N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3245398) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3245398
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC NameN-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc2[nH]1
InChIInChI=1S/C18H16N2O3/c1-11-6-14-7-12(2-4-15(14)20-11)9-19-18(21)13-3-5-16-17(8-13)23-10-22-16/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyADMPUFZQCOSOLT-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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 3245398) is N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cc1cc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc2[nH]1.
What is the InChIKey of N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ADMPUFZQCOSOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-6-14-7-12(2-4-15(14)20-11)9-19-18(21)13-3-5-16-17(8-13)23-10-22-16/h2-8,20H,9-10H2,1H3,(H,19,21).
What are the key properties of N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-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-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3245398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).