(E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one

C35H38N2O4 — CID 139842398

About (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 139842398) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 139842398
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
• SMILES: CC(C)(C)c1cc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C35H38N2O4/c1-34(2,3)25-17-21(18-26(33(25)39)35(4,5)6)11-14-30(38)37-16-15-24-23-9-7-8-10-27(23)36-31(24)32(37)22-12-13-28-29(19-22)41-20-40-28/h7-14,17-19,32,36,39H,15-16,20H2,1-6H3/b14-11+
• InChIKey: HVDSFUBRXJRFOS-SDNWHVSQSA-N
• XLogP: 7.38
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one (CID 139842398) is (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one is CC(C)(C)c1cc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O.

What is the InChIKey of (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one?

The InChIKey is HVDSFUBRXJRFOS-SDNWHVSQSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-34(2,3)25-17-21(18-26(33(25)39)35(4,5)6)11-14-30(38)37-16-15-24-23-9-7-8-10-27(23)36-31(24)32(37)22-12-13-28-29(19-22)41-20-40-28/h7-14,17-19,32,36,39H,15-16,20H2,1-6H3/b14-11+.

What are the key properties of (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one?

(E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 550.70 g/mol, XLogP of 7.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139842398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).