4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid

C29H22N2O4 — CID 22252155

IUPAC4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3occc3c2)cc1
InChIInChI=1S/C29H22N2O4/c32-26(12-7-18-5-8-19(9-6-18)29(33)34)31-15-13-23-22-3-1-2-4-24(22)30-27(23)28(31)21-10-11-25-20(17-21)14-16-35-25/h1-12,14,16-17,28,30H,13,15H2,(H,33,34)/b12-7+
InChIKeyOKSKSJBRYKPJAZ-KPKJPENVSA-N
MW462.51 g/mol
LogP5.80
Rot. Bonds4

About 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 22252155) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID22252155
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3occc3c2)cc1
InChIInChI=1S/C29H22N2O4/c32-26(12-7-18-5-8-19(9-6-18)29(33)34)31-15-13-23-22-3-1-2-4-24(22)30-27(23)28(31)21-10-11-25-20(17-21)14-16-35-25/h1-12,14,16-17,28,30H,13,15H2,(H,33,34)/b12-7+
InChIKeyOKSKSJBRYKPJAZ-KPKJPENVSA-N
XLogP5.80
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 22252155) is 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3occc3c2)cc1.
What is the InChIKey of 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is OKSKSJBRYKPJAZ-KPKJPENVSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-26(12-7-18-5-8-19(9-6-18)29(33)34)31-15-13-23-22-3-1-2-4-24(22)30-27(23)28(31)21-10-11-25-20(17-21)14-16-35-25/h1-12,14,16-17,28,30H,13,15H2,(H,33,34)/b12-7+.
What are the key properties of 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 462.51 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-(1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 22252155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).