(E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid

C24H19NO3 — CID 143214608

IUPAC(E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid
SMILESO=C(O)/C=C/Cn1c(-c2cc3ccccc3o2)cc2c1CCc1ccccc1-2
InChIInChI=1S/C24H19NO3/c26-24(27)10-5-13-25-20-12-11-16-6-1-3-8-18(16)19(20)15-21(25)23-14-17-7-2-4-9-22(17)28-23/h1-10,14-15H,11-13H2,(H,26,27)/b10-5+
InChIKeyOUYFPLUZVFZRMS-BJMVGYQFSA-N
MW369.42 g/mol
LogP5.31
Rot. Bonds4

About (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid

(E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid (PubChem CID 143214608) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid
PubChem CID143214608
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Name(E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid
SMILESO=C(O)/C=C/Cn1c(-c2cc3ccccc3o2)cc2c1CCc1ccccc1-2
InChIInChI=1S/C24H19NO3/c26-24(27)10-5-13-25-20-12-11-16-6-1-3-8-18(16)19(20)15-21(25)23-14-17-7-2-4-9-22(17)28-23/h1-10,14-15H,11-13H2,(H,26,27)/b10-5+
InChIKeyOUYFPLUZVFZRMS-BJMVGYQFSA-N
XLogP5.31
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid (CID 143214608) is (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid is O=C(O)/C=C/Cn1c(-c2cc3ccccc3o2)cc2c1CCc1ccccc1-2.
What is the InChIKey of (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid?
The InChIKey is OUYFPLUZVFZRMS-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H19NO3/c26-24(27)10-5-13-25-20-12-11-16-6-1-3-8-18(16)19(20)15-21(25)23-14-17-7-2-4-9-22(17)28-23/h1-10,14-15H,11-13H2,(H,26,27)/b10-5+.
What are the key properties of (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid?
(E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid has a molecular weight of 369.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1-benzofuran-2-yl)-4,5-dihydrobenzo[e]indol-3-yl]but-2-enoic acid is sourced from PubChem (CID 143214608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).