3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid

C16H13NO3 — CID 77005758

IUPAC3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C16H13NO3/c1-10(8-14(18)19)9-17-13-7-3-5-11-4-2-6-12(15(11)13)16(17)20/h2-8H,9H2,1H3,(H,18,19)
InChIKeyDRVNIFXMDQVTRY-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.83
Rot. Bonds3

About 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid

3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid (PubChem CID 77005758) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid
PubChem CID77005758
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C16H13NO3/c1-10(8-14(18)19)9-17-13-7-3-5-11-4-2-6-12(15(11)13)16(17)20/h2-8H,9H2,1H3,(H,18,19)
InChIKeyDRVNIFXMDQVTRY-UHFFFAOYSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxobenzo[cd]indol-1-yl)-N-pentan-3-ylacetamide
CID 7894073
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzo[cd]indol-2-one
CID 848359
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
N-(2-hydroxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 43509846
2-(2-oxobenzo[cd]indol-1-yl)-N-pentan-2-ylacetamide
CID 3156933
2-(2-oxobenzo[cd]indol-1-yl)-N-[(1R)-1-phenylpropyl]acetamide
CID 94027165
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 124546527
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 124546529
4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4739341
1-(2-morpholin-4-yl-2-oxoethyl)benzo[cd]indol-2-one
CID 894146

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid (CID 77005758) is 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid is CC(=CC(=O)O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid?
The InChIKey is DRVNIFXMDQVTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10(8-14(18)19)9-17-13-7-3-5-11-4-2-6-12(15(11)13)16(17)20/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid?
3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid is sourced from PubChem (CID 77005758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).