1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone

C28H24N2O2S — CID 166114822

IUPAC1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone
SMILESO=C(c1cccc2cc[nH]c12)N1CCC(=C2c3ccccc3CS(=O)c3ccccc32)CC1
InChIInChI=1S/C28H24N2O2S/c31-28(24-10-5-7-20-12-15-29-27(20)24)30-16-13-19(14-17-30)26-22-8-2-1-6-21(22)18-33(32)25-11-4-3-9-23(25)26/h1-12,15,29H,13-14,16-18H2
InChIKeyXOWFIFRLODUDEX-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.53
Rot. Bonds1

About 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone

1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone (PubChem CID 166114822) has the molecular formula C28H24N2O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone
PubChem CID166114822
Molecular FormulaC28H24N2O2S
Molecular Weight452.58 g/mol
Exact Mass452.16
IUPAC Name1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone
SMILESO=C(c1cccc2cc[nH]c12)N1CCC(=C2c3ccccc3CS(=O)c3ccccc32)CC1
InChIInChI=1S/C28H24N2O2S/c31-28(24-10-5-7-20-12-15-29-27(20)24)30-16-13-19(14-17-30)26-22-8-2-1-6-21(22)18-33(32)25-11-4-3-9-23(25)26/h1-12,15,29H,13-14,16-18H2
InChIKeyXOWFIFRLODUDEX-UHFFFAOYSA-N
XLogP5.53
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone with MolForge

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Related Compounds

1-(1H-indole-7-carbonyl)piperidin-4-one
CID 112531297
(3,4-dihydroxypyrrolidin-1-yl)-(1H-indol-7-yl)methanone
CID 106671264
(1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135088902
[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-7-yl)methanone
CID 46095679
[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-(1H-indol-7-yl)methanone
CID 95866622
1H-indol-7-yl-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095669
1H-indol-7-yl-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 126795994
3,9-diazabicyclo[4.2.1]nonan-3-yl(1H-indol-7-yl)methanone
CID 115313973
1H-indol-7-yl-(2-methylthiomorpholin-4-yl)methanone
CID 113244798
3-amino-1-(1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323154
1H-indole-7-carboxylic acid;hydrochloride
CID 67635723
[4-(2-fluoro-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-7-yl)methanone
CID 168957849

Frequently Asked Questions

What is the IUPAC name of 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone?
The IUPAC name of 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone (CID 166114822) is 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone.
What is the SMILES notation for 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone?
The canonical SMILES for 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone is O=C(c1cccc2cc[nH]c12)N1CCC(=C2c3ccccc3CS(=O)c3ccccc32)CC1.
What is the InChIKey of 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone?
The InChIKey is XOWFIFRLODUDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S/c31-28(24-10-5-7-20-12-15-29-27(20)24)30-16-13-19(14-17-30)26-22-8-2-1-6-21(22)18-33(32)25-11-4-3-9-23(25)26/h1-12,15,29H,13-14,16-18H2.
What are the key properties of 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone?
1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone has a molecular weight of 452.58 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-7-yl-[4-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]methanone is sourced from PubChem (CID 166114822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).