1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C25H28N2O4 — CID 56579721

IUPAC1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCc1cccc2c1OCCO2)C1CC2CCCCC2N1C(=O)c1ccccc1
InChIInChI=1S/C25H28N2O4/c28-24(26-16-19-10-6-12-22-23(19)31-14-13-30-22)21-15-18-9-4-5-11-20(18)27(21)25(29)17-7-2-1-3-8-17/h1-3,6-8,10,12,18,20-21H,4-5,9,11,13-16H2,(H,26,28)
InChIKeyAYEYQHSRNSRCPN-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.55
Rot. Bonds4

About 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 56579721) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID56579721
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCc1cccc2c1OCCO2)C1CC2CCCCC2N1C(=O)c1ccccc1
InChIInChI=1S/C25H28N2O4/c28-24(26-16-19-10-6-12-22-23(19)31-14-13-30-22)21-15-18-9-4-5-11-20(18)27(21)25(29)17-7-2-1-3-8-17/h1-3,6-8,10,12,18,20-21H,4-5,9,11,13-16H2,(H,26,28)
InChIKeyAYEYQHSRNSRCPN-UHFFFAOYSA-N
XLogP3.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 56579721) is 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C(NCc1cccc2c1OCCO2)C1CC2CCCCC2N1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is AYEYQHSRNSRCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-24(26-16-19-10-6-12-22-23(19)31-14-13-30-22)21-15-18-9-4-5-11-20(18)27(21)25(29)17-7-2-1-3-8-17/h1-3,6-8,10,12,18,20-21H,4-5,9,11,13-16H2,(H,26,28).
What are the key properties of 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 56579721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).