(E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid

C14H15NO3 — CID 82335553

IUPAC(E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)N1c2ccccc2CC1C)C(=O)O
InChIInChI=1S/C14H15NO3/c1-9(14(17)18)7-13(16)15-10(2)8-11-5-3-4-6-12(11)15/h3-7,10H,8H2,1-2H3,(H,17,18)/b9-7+
InChIKeySPELOMSCWKWZRF-VQHVLOKHSA-N
MW245.28 g/mol
LogP2.00
Rot. Bonds2

About (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid

(E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid (PubChem CID 82335553) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
PubChem CID82335553
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)N1c2ccccc2CC1C)C(=O)O
InChIInChI=1S/C14H15NO3/c1-9(14(17)18)7-13(16)15-10(2)8-11-5-3-4-6-12(11)15/h3-7,10H,8H2,1-2H3,(H,17,18)/b9-7+
InChIKeySPELOMSCWKWZRF-VQHVLOKHSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.00
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-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
[(1R,2R)-2-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]-3-methylidenecyclopropyl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 25358035
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 55034928
(2S)-2-chloro-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2432568
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
3-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 64685929
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 42885157

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid (CID 82335553) is (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid is C/C(=C\C(=O)N1c2ccccc2CC1C)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is SPELOMSCWKWZRF-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(14(17)18)7-13(16)15-10(2)8-11-5-3-4-6-12(11)15/h3-7,10H,8H2,1-2H3,(H,17,18)/b9-7+.
What are the key properties of (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid?
(E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82335553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).