8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

C26H25N5O2S — CID 4856687

IUPAC8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESO=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)N1CCc2ccccc21
InChIInChI=1S/C26H25N5O2S/c32-22(29-16-14-18-9-6-7-12-20(18)29)17-34-26-27-24-23(21-13-5-2-8-15-30(21)26)25(33)31(28-24)19-10-3-1-4-11-19/h1,3-4,6-7,9-12H,2,5,8,13-17H2
InChIKeyMQGADBUQPYSKEP-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.94
Rot. Bonds4

About 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (PubChem CID 4856687) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
PubChem CID4856687
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESO=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)N1CCc2ccccc21
InChIInChI=1S/C26H25N5O2S/c32-22(29-16-14-18-9-6-7-12-20(18)29)17-34-26-27-24-23(21-13-5-2-8-15-30(21)26)25(33)31(28-24)19-10-3-1-4-11-19/h1,3-4,6-7,9-12H,2,5,8,13-17H2
InChIKeyMQGADBUQPYSKEP-UHFFFAOYSA-N
XLogP3.94
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one with MolForge

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Related Compounds

8-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 46668905
8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 16526429
8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 60558999
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2696365
N-(cyclohexylmethyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 16526465
8-(2-methoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 46648166
8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 47772997
8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 51109450
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2633182
5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile
CID 112779100
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
CID 5036624
8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 16578582

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The IUPAC name of 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (CID 4856687) is 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.
What is the SMILES notation for 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The canonical SMILES for 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)N1CCc2ccccc21.
What is the InChIKey of 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The InChIKey is MQGADBUQPYSKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c32-22(29-16-14-18-9-6-7-12-20(18)29)17-34-26-27-24-23(21-13-5-2-8-15-30(21)26)25(33)31(28-24)19-10-3-1-4-11-19/h1,3-4,6-7,9-12H,2,5,8,13-17H2.
What are the key properties of 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one has a molecular weight of 471.59 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 4856687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).