methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate

C19H17NO3 — CID 89003375

IUPACmethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate
SMILESC=CC(=O)N1CC(c2ccc(C(=O)OC)cc2)c2ccccc21
InChIInChI=1S/C19H17NO3/c1-3-18(21)20-12-16(15-6-4-5-7-17(15)20)13-8-10-14(11-9-13)19(22)23-2/h3-11,16H,1,12H2,2H3
InChIKeyROIKVTRFVKGLIZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.14
Rot. Bonds3

About methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate

methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate (PubChem CID 89003375) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate
PubChem CID89003375
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate
SMILESC=CC(=O)N1CC(c2ccc(C(=O)OC)cc2)c2ccccc21
InChIInChI=1S/C19H17NO3/c1-3-18(21)20-12-16(15-6-4-5-7-17(15)20)13-8-10-14(11-9-13)19(22)23-2/h3-11,16H,1,12H2,2H3
InChIKeyROIKVTRFVKGLIZ-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.14
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

methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate
CID 89003521
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
CID 143004694
methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate
CID 10404048
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate
CID 177385810
methyl 4-(2-oxooxolan-3-yl)benzoate
CID 138963901
methyl 6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914608

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate?
The IUPAC name of methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate (CID 89003375) is methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate?
The canonical SMILES for methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate is C=CC(=O)N1CC(c2ccc(C(=O)OC)cc2)c2ccccc21.
What is the InChIKey of methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate?
The InChIKey is ROIKVTRFVKGLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-18(21)20-12-16(15-6-4-5-7-17(15)20)13-8-10-14(11-9-13)19(22)23-2/h3-11,16H,1,12H2,2H3.
What are the key properties of methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate?
methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate has a molecular weight of 307.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate is sourced from PubChem (CID 89003375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).