[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate

C21H22ClNO5 — CID 7684131

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C21H22ClNO5/c1-3-10-27-20-16(22)11-15(12-18(20)26-2)21(25)28-13-19(24)23-9-8-14-6-4-5-7-17(14)23/h4-7,11-12H,3,8-10,13H2,1-2H3
InChIKeyHBPMQYGUHSLSBT-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.88
Rot. Bonds7

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate (PubChem CID 7684131) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
PubChem CID7684131
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C21H22ClNO5/c1-3-10-27-20-16(22)11-15(12-18(20)26-2)21(25)28-13-19(24)23-9-8-14-6-4-5-7-17(14)23/h4-7,11-12H,3,8-10,13H2,1-2H3
InChIKeyHBPMQYGUHSLSBT-UHFFFAOYSA-N
XLogP3.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010543
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2715336
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311387
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486896
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338035
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55401581
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654353
2-(2-chlorophenoxy)-1-(2,3-dihydroindol-1-yl)ethanone
CID 823401
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42402230

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate (CID 7684131) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCC(=O)N2CCc3ccccc32)cc1OC.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The InChIKey is HBPMQYGUHSLSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-3-10-27-20-16(22)11-15(12-18(20)26-2)21(25)28-13-19(24)23-9-8-14-6-4-5-7-17(14)23/h4-7,11-12H,3,8-10,13H2,1-2H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate has a molecular weight of 403.86 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 7684131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).