(E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid

C15H17NO3 — CID 82121181

IUPAC(E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C15H17NO3/c1-9(2)12(8-15(18)19)10-4-5-13-11(6-10)7-14(17)16(13)3/h4-6,8-9H,7H2,1-3H3,(H,18,19)/b12-8+
InChIKeyHWULLAQUHUPRLM-XYOKQWHBSA-N
MW259.31 g/mol
LogP2.33
Rot. Bonds3

About (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid

(E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid (PubChem CID 82121181) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid
PubChem CID82121181
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C15H17NO3/c1-9(2)12(8-15(18)19)10-4-5-13-11(6-10)7-14(17)16(13)3/h4-6,8-9H,7H2,1-3H3,(H,18,19)/b12-8+
InChIKeyHWULLAQUHUPRLM-XYOKQWHBSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.33
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

5-[(E)-6-amino-2-methylhex-3-en-3-yl]-1-methyl-3H-indol-2-one
CID 82300689
5-(3-aminobutanoyl)-1-methyl-3H-indol-2-one
CID 116915591
1-methyl-5-(2-phenylacetyl)-3H-indol-2-one
CID 43339443
N,1-dimethyl-2-oxo-3H-indole-5-carboxamide
CID 116827613
N-butan-2-yl-1-methyl-2-oxo-3H-indole-5-carboxamide
CID 52986149
5-(3,4-dimethylbenzoyl)-1-methyl-3H-indol-2-one
CID 43161351
3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid
CID 82349909
N',N',1-trimethyl-2-oxo-3H-indole-5-carbohydrazide
CID 116847960
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
CID 82116151
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid?
The IUPAC name of (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid (CID 82121181) is (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid?
The canonical SMILES for (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid is CC(C)/C(=C\C(=O)O)c1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid?
The InChIKey is HWULLAQUHUPRLM-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9(2)12(8-15(18)19)10-4-5-13-11(6-10)7-14(17)16(13)3/h4-6,8-9H,7H2,1-3H3,(H,18,19)/b12-8+.
What are the key properties of (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid?
(E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-3-(1-methyl-2-oxo-3H-indol-5-yl)pent-2-enoic acid is sourced from PubChem (CID 82121181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).