2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide

C25H27N3O4 — CID 127047902

IUPAC2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C25H27N3O4/c1-25(2,3)27-24(30)23(15-8-9-20-21(12-15)32-14-31-20)28-11-10-17-16-6-4-5-7-18(16)26-19(17)13-22(28)29/h4-9,12,23,26H,10-11,13-14H2,1-3H3,(H,27,30)
InChIKeyRLSLDGQGGMQYGX-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.48
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide

2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (PubChem CID 127047902) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
PubChem CID127047902
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)CC1=O
InChIInChI=1S/C25H27N3O4/c1-25(2,3)27-24(30)23(15-8-9-20-21(12-15)32-14-31-20)28-11-10-17-16-6-4-5-7-18(16)26-19(17)13-22(28)29/h4-9,12,23,26H,10-11,13-14H2,1-3H3,(H,27,30)
InChIKeyRLSLDGQGGMQYGX-UHFFFAOYSA-N
XLogP3.48
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide (CID 127047902) is 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is CC(C)(C)NC(=O)C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)CC1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
The InChIKey is RLSLDGQGGMQYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,3)27-24(30)23(15-8-9-20-21(12-15)32-14-31-20)28-11-10-17-16-6-4-5-7-18(16)26-19(17)13-22(28)29/h4-9,12,23,26H,10-11,13-14H2,1-3H3,(H,27,30).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-tert-butyl-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 127047902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).