methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate

C13H13NO3 — CID 89003521

IUPACmethyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate
SMILESC=CC(=O)N1CCc2c(C(=O)OC)cccc21
InChIInChI=1S/C13H13NO3/c1-3-12(15)14-8-7-9-10(13(16)17-2)5-4-6-11(9)14/h3-6H,1,7-8H2,2H3
InChIKeyXTIDUXRVQXXALS-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.55
Rot. Bonds2

About methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate

methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate (PubChem CID 89003521) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate
PubChem CID89003521
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate
SMILESC=CC(=O)N1CCc2c(C(=O)OC)cccc21
InChIInChI=1S/C13H13NO3/c1-3-12(15)14-8-7-9-10(13(16)17-2)5-4-6-11(9)14/h3-6H,1,7-8H2,2H3
InChIKeyXTIDUXRVQXXALS-UHFFFAOYSA-N
XLogP1.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 123314789
methyl 1-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylate
CID 75466524
1-[5-(3,5-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166421066
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
1-(7-methoxy-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 138549870
methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate
CID 89003375
1-[5-[2-(1-hydroxyethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166420181
methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate
CID 134033526
1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166420189
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 153426119
methyl 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-2H-quinoline-5-carboxylate
CID 42890375

Frequently Asked Questions

What is the IUPAC name of methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate (CID 89003521) is methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate is C=CC(=O)N1CCc2c(C(=O)OC)cccc21.
What is the InChIKey of methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate?
The InChIKey is XTIDUXRVQXXALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-12(15)14-8-7-9-10(13(16)17-2)5-4-6-11(9)14/h3-6H,1,7-8H2,2H3.
What are the key properties of methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate?
methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 89003521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).