4-(2-oxobenzo[cd]indol-1-yl)butanoic acid

C15H13NO3 — CID 24689476

IUPAC4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C15H13NO3/c17-13(18)8-3-9-16-12-7-2-5-10-4-1-6-11(14(10)12)15(16)19/h1-2,4-7H,3,8-9H2,(H,17,18)
InChIKeyYYHQPWQIGLMKIE-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.66
Rot. Bonds4

About 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid

4-(2-oxobenzo[cd]indol-1-yl)butanoic acid (PubChem CID 24689476) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
PubChem CID24689476
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C15H13NO3/c17-13(18)8-3-9-16-12-7-2-5-10-4-1-6-11(14(10)12)15(16)19/h1-2,4-7H,3,8-9H2,(H,17,18)
InChIKeyYYHQPWQIGLMKIE-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
5-(2-oxobenzo[cd]indol-1-yl)pentanehydrazide
CID 63578287
4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 89159437
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
CID 2853140
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
3-(2-oxobenzo[cd]indol-1-yl)propanal
CID 63039828
1-(3-methylbutyl)benzo[cd]indol-2-one
CID 18758112
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid
CID 21204234

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid?
The IUPAC name of 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid (CID 24689476) is 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid.
What is the SMILES notation for 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid?
The canonical SMILES for 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid is O=C(O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid?
The InChIKey is YYHQPWQIGLMKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c17-13(18)8-3-9-16-12-7-2-5-10-4-1-6-11(14(10)12)15(16)19/h1-2,4-7H,3,8-9H2,(H,17,18).
What are the key properties of 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid?
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid has a molecular weight of 255.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxobenzo[cd]indol-1-yl)butanoic acid is sourced from PubChem (CID 24689476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).