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

C46H36N4O6 — CID 142161733

IUPAC(E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C46H36N4O6/c51-41(49-20-18-33-31-8-1-3-10-35(31)47-42(33)44(49)28-13-15-37-39(23-28)55-25-53-37)17-12-27-6-5-7-30(22-27)46(52)50-21-19-34-32-9-2-4-11-36(32)48-43(34)45(50)29-14-16-38-40(24-29)56-26-54-38/h1-17,22-24,44-45,47-48H,18-21,25-26H2/b17-12+
InChIKeyAHYFIHBDQUHQDX-SFQUDFHCSA-N
MW740.82 g/mol
LogP8.08
Rot. Bonds5

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

(E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (PubChem CID 142161733) has the molecular formula C46H36N4O6 and a molecular weight of 740.82 g/mol. Its IUPAC name is (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
PubChem CID142161733
Molecular FormulaC46H36N4O6
Molecular Weight740.82 g/mol
Exact Mass740.26
IUPAC Name(E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C46H36N4O6/c51-41(49-20-18-33-31-8-1-3-10-35(31)47-42(33)44(49)28-13-15-37-39(23-28)55-25-53-37)17-12-27-6-5-7-30(22-27)46(52)50-21-19-34-32-9-2-4-11-36(32)48-43(34)45(50)29-14-16-38-40(24-29)56-26-54-38/h1-17,22-24,44-45,47-48H,18-21,25-26H2/b17-12+
InChIKeyAHYFIHBDQUHQDX-SFQUDFHCSA-N
XLogP8.08
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (CID 142161733) is (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The InChIKey is AHYFIHBDQUHQDX-SFQUDFHCSA-N. The full InChI is InChI=1S/C46H36N4O6/c51-41(49-20-18-33-31-8-1-3-10-35(31)47-42(33)44(49)28-13-15-37-39(23-28)55-25-53-37)17-12-27-6-5-7-30(22-27)46(52)50-21-19-34-32-9-2-4-11-36(32)48-43(34)45(50)29-14-16-38-40(24-29)56-26-54-38/h1-17,22-24,44-45,47-48H,18-21,25-26H2/b17-12+.
What are the key properties of (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
(E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one has a molecular weight of 740.82 g/mol, XLogP of 8.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 142161733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).