(E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one

C31H31N3O4 — CID 66994045

About (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[2-[2-(dimethylamino)ethoxy]phenyl]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-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 66994045) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 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-[2-[2-(dimethylamino)ethoxy]phenyl]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-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
• PubChem CID: 66994045
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
• SMILES: CN(C)CCOc1ccccc1/C=C/C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N3O4/c1-33(2)17-18-36-26-10-6-3-7-21(26)12-14-29(35)34-16-15-24-23-8-4-5-9-25(23)32-30(24)31(34)22-11-13-27-28(19-22)38-20-37-27/h3-14,19,31-32H,15-18,20H2,1-2H3/b14-12+
• InChIKey: NFLRESQMKDGKJI-WYMLVPIESA-N
• XLogP: 5.02
• TPSA: 67.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[2-(dimethylamino)ethoxy]phenyl]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-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one (CID 66994045) is (E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[2-[2-(dimethylamino)ethoxy]phenyl]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-[2-[2-(dimethylamino)ethoxy]phenyl]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-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one is CN(C)CCOc1ccccc1/C=C/C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.

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-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?

The InChIKey is NFLRESQMKDGKJI-WYMLVPIESA-N. The full InChI is InChI=1S/C31H31N3O4/c1-33(2)17-18-36-26-10-6-3-7-21(26)12-14-29(35)34-16-15-24-23-8-4-5-9-25(23)32-30(24)31(34)22-11-13-27-28(19-22)38-20-37-27/h3-14,19,31-32H,15-18,20H2,1-2H3/b14-12+.

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-[2-[2-(dimethylamino)ethoxy]phenyl]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-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 509.61 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 66994045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).