(E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid

C13H14N2O3 — CID 115236990

IUPAC(E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid
SMILESCNc1ccc2c(c1)CC(=O)N2C/C=C/C(=O)O
InChIInChI=1S/C13H14N2O3/c1-14-10-4-5-11-9(7-10)8-12(16)15(11)6-2-3-13(17)18/h2-5,7,14H,6,8H2,1H3,(H,17,18)/b3-2+
InChIKeyOQLQUTZWQOQZTI-NSCUHMNNSA-N
MW246.27 g/mol
LogP1.26
Rot. Bonds4

About (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid

(E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid (PubChem CID 115236990) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid
PubChem CID115236990
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid
SMILESCNc1ccc2c(c1)CC(=O)N2C/C=C/C(=O)O
InChIInChI=1S/C13H14N2O3/c1-14-10-4-5-11-9(7-10)8-12(16)15(11)6-2-3-13(17)18/h2-5,7,14H,6,8H2,1H3,(H,17,18)/b3-2+
InChIKeyOQLQUTZWQOQZTI-NSCUHMNNSA-N
XLogP1.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-(methylamino)-3H-indol-2-one
CID 82551072
1-(aminomethyl)-5-(methylamino)-3H-indol-2-one
CID 115225548
6-(methylamino)-1-(3-oxobutyl)-3,4-dihydroquinolin-2-one
CID 115235513
1-[[1-(aminomethyl)cyclopropyl]methyl]-5-(methylamino)-3H-indol-2-one
CID 115243978
N-(1-ethyl-2-oxo-3H-indol-5-yl)acetamide
CID 20933157
1-[(Z)-but-2-enyl]-5-methyl-3H-indol-2-one
CID 143014619
5-(methylamino)-2-oxo-3H-indole-1-carbonyl cyanide
CID 115172000
(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 55065477
3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid
CID 117042878
1-(4-aminobutanoyl)-5-(methylamino)-3H-indol-2-one
CID 115155191
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
4-(5-amino-2-oxo-3H-indol-1-yl)-N-methylbutanamide
CID 63892495

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid (CID 115236990) is (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid is CNc1ccc2c(c1)CC(=O)N2C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid?
The InChIKey is OQLQUTZWQOQZTI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-14-10-4-5-11-9(7-10)8-12(16)15(11)6-2-3-13(17)18/h2-5,7,14H,6,8H2,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid?
(E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(methylamino)-2-oxo-3H-indol-1-yl]but-2-enoic acid is sourced from PubChem (CID 115236990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).