[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C23H21NO5 — CID 7623573

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21NO5/c1-14-22(17-5-3-4-6-18(17)24-14)23(26)15(2)29-21(25)10-8-16-7-9-19-20(13-16)28-12-11-27-19/h3-10,13,15,24H,11-12H2,1-2H3/b10-8+/t15-/m0/s1
InChIKeyFTGYKYCNOSTNRZ-HQPKTYMTSA-N
MW391.42 g/mol
LogP4.08
Rot. Bonds5

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7623573) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7623573
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21NO5/c1-14-22(17-5-3-4-6-18(17)24-14)23(26)15(2)29-21(25)10-8-16-7-9-19-20(13-16)28-12-11-27-19/h3-10,13,15,24H,11-12H2,1-2H3/b10-8+/t15-/m0/s1
InChIKeyFTGYKYCNOSTNRZ-HQPKTYMTSA-N
XLogP4.08
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724714
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540889
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622959
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4016687
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2081132
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760580
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253595
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868816
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8564986
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 135782817
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622089

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7623573) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is FTGYKYCNOSTNRZ-HQPKTYMTSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14-22(17-5-3-4-6-18(17)24-14)23(26)15(2)29-21(25)10-8-16-7-9-19-20(13-16)28-12-11-27-19/h3-10,13,15,24H,11-12H2,1-2H3/b10-8+/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 391.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7623573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).