(E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione

C27H24N2O4 — CID 167879612

IUPAC(E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione
SMILESC/C(=C\C(=O)N1CC2CCC(=O)c3cccc1c32)C(=O)N1CC2CCC(=O)c3cccc1c32
InChIInChI=1S/C27H24N2O4/c1-15(27(33)29-14-17-9-11-23(31)19-5-3-7-21(29)26(17)19)12-24(32)28-13-16-8-10-22(30)18-4-2-6-20(28)25(16)18/h2-7,12,16-17H,8-11,13-14H2,1H3/b15-12+
InChIKeyJAAHLQPIRGNMPC-NTCAYCPXSA-N
MW440.50 g/mol
LogP4.15
Rot. Bonds2

About (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione

(E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione (PubChem CID 167879612) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione
PubChem CID167879612
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione
SMILESC/C(=C\C(=O)N1CC2CCC(=O)c3cccc1c32)C(=O)N1CC2CCC(=O)c3cccc1c32
InChIInChI=1S/C27H24N2O4/c1-15(27(33)29-14-17-9-11-23(31)19-5-3-7-21(29)26(17)19)12-24(32)28-13-16-8-10-22(30)18-4-2-6-20(28)25(16)18/h2-7,12,16-17H,8-11,13-14H2,1H3/b15-12+
InChIKeyJAAHLQPIRGNMPC-NTCAYCPXSA-N
XLogP4.15
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione?
The IUPAC name of (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione (CID 167879612) is (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione is C/C(=C\C(=O)N1CC2CCC(=O)c3cccc1c32)C(=O)N1CC2CCC(=O)c3cccc1c32.
What is the InChIKey of (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione?
The InChIKey is JAAHLQPIRGNMPC-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-15(27(33)29-14-17-9-11-23(31)19-5-3-7-21(29)26(17)19)12-24(32)28-13-16-8-10-22(30)18-4-2-6-20(28)25(16)18/h2-7,12,16-17H,8-11,13-14H2,1H3/b15-12+.
What are the key properties of (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione?
(E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione has a molecular weight of 440.50 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 167879612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).