2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid

C22H20N2O5S — CID 3158610

IUPAC2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)ccc1c23
InChIInChI=1S/C22H20N2O5S/c1-2-24-18-11-12-19(15-9-6-10-16(20(15)18)21(24)25)30(28,29)23-17(22(26)27)13-14-7-4-3-5-8-14/h3-12,17,23H,2,13H2,1H3,(H,26,27)
InChIKeyTXSBMLZDZBAKCN-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.79
Rot. Bonds7

About 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid

2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 3158610) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID3158610
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)ccc1c23
InChIInChI=1S/C22H20N2O5S/c1-2-24-18-11-12-19(15-9-6-10-16(20(15)18)21(24)25)30(28,29)23-17(22(26)27)13-14-7-4-3-5-8-14/h3-12,17,23H,2,13H2,1H3,(H,26,27)
InChIKeyTXSBMLZDZBAKCN-UHFFFAOYSA-N
XLogP2.79
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid (CID 3158610) is 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid is CCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)ccc1c23.
What is the InChIKey of 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is TXSBMLZDZBAKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-2-24-18-11-12-19(15-9-6-10-16(20(15)18)21(24)25)30(28,29)23-17(22(26)27)13-14-7-4-3-5-8-14/h3-12,17,23H,2,13H2,1H3,(H,26,27).
What are the key properties of 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid?
2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 424.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 3158610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).