[(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

C24H23NO5 — CID 7724714

IUPAC[(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
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23NO5/c1-15-23(18-6-3-4-7-19(18)25-15)24(27)16(2)30-22(26)11-9-17-8-10-20-21(14-17)29-13-5-12-28-20/h3-4,6-11,14,16,25H,5,12-13H2,1-2H3/b11-9+/t16-/m1/s1
InChIKeyXVPMFPNQQCERGS-PXUDHTSWSA-N
MW405.45 g/mol
LogP4.47
Rot. Bonds5

About [(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

[(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 (PubChem CID 7724714) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7724714
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[(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
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23NO5/c1-15-23(18-6-3-4-7-19(18)25-15)24(27)16(2)30-22(26)11-9-17-8-10-20-21(14-17)29-13-5-12-28-20/h3-4,6-11,14,16,25H,5,12-13H2,1-2H3/b11-9+/t16-/m1/s1
InChIKeyXVPMFPNQQCERGS-PXUDHTSWSA-N
XLogP4.47
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.47
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

[(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
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540889
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622959
[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
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724545
[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724403
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)/C=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of [(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?
The InChIKey is XVPMFPNQQCERGS-PXUDHTSWSA-N. The full InChI is InChI=1S/C24H23NO5/c1-15-23(18-6-3-4-7-19(18)25-15)24(27)16(2)30-22(26)11-9-17-8-10-20-21(14-17)29-13-5-12-28-20/h3-4,6-11,14,16,25H,5,12-13H2,1-2H3/b11-9+/t16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 405.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7724714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).