3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide

C22H24N2O4 — CID 54587534

IUPAC3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide
SMILESCCCCCN1C(=O)C(C(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H24N2O4/c1-3-4-7-12-24-17-9-6-5-8-16(17)22(21(24)26,20(25)23-2)15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,23,25)
InChIKeyIFWCXKQBEIDOHQ-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.98
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide

3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide (PubChem CID 54587534) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide
PubChem CID54587534
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide
SMILESCCCCCN1C(=O)C(C(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H24N2O4/c1-3-4-7-12-24-17-9-6-5-8-16(17)22(21(24)26,20(25)23-2)15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,23,25)
InChIKeyIFWCXKQBEIDOHQ-UHFFFAOYSA-N
XLogP2.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide (CID 54587534) is 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide is CCCCCN1C(=O)C(C(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide?
The InChIKey is IFWCXKQBEIDOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-4-7-12-24-17-9-6-5-8-16(17)22(21(24)26,20(25)23-2)15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-methyl-2-oxo-1-pentylindole-3-carboxamide is sourced from PubChem (CID 54587534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).