1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one

C28H25NO4 — CID 165006415

IUPAC1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one
SMILESO=C(CCc1ccc2c(c1)OCCCO2)Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H25NO4/c30-22(13-11-20-12-14-26-27(17-20)33-16-6-15-32-26)18-29-19-24(23-9-4-5-10-25(23)29)28(31)21-7-2-1-3-8-21/h1-5,7-10,12,14,17,19H,6,11,13,15-16,18H2
InChIKeyJAKNCSCQTQWKQD-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.24
Rot. Bonds7

About 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one

1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one (PubChem CID 165006415) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one
PubChem CID165006415
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one
SMILESO=C(CCc1ccc2c(c1)OCCCO2)Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H25NO4/c30-22(13-11-20-12-14-26-27(17-20)33-16-6-15-32-26)18-29-19-24(23-9-4-5-10-25(23)29)28(31)21-7-2-1-3-8-21/h1-5,7-10,12,14,17,19H,6,11,13,15-16,18H2
InChIKeyJAKNCSCQTQWKQD-UHFFFAOYSA-N
XLogP5.24
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid
CID 139519094
2-(3-benzoylindol-1-yl)-N-propan-2-ylacetamide
CID 972360
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
2-(3-benzoylindol-1-yl)-N-cyclohexylacetamide
CID 2202973
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
CID 95081109
methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate
CID 47009240
N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-4-oxoquinolin-1-yl]acetamide
CID 20868909
2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid
CID 119194609
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944146
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide
CID 95081107
2-(3-benzoylindol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 1089001

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one?
The IUPAC name of 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one (CID 165006415) is 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one.
What is the SMILES notation for 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one?
The canonical SMILES for 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one is O=C(CCc1ccc2c(c1)OCCCO2)Cn1cc(C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one?
The InChIKey is JAKNCSCQTQWKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c30-22(13-11-20-12-14-26-27(17-20)33-16-6-15-32-26)18-29-19-24(23-9-4-5-10-25(23)29)28(31)21-7-2-1-3-8-21/h1-5,7-10,12,14,17,19H,6,11,13,15-16,18H2.
What are the key properties of 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one?
1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one has a molecular weight of 439.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one is sourced from PubChem (CID 165006415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).