[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone

C24H22N2O3S — CID 170977145

IUPAC[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ccc(NSc2ccc3c(c2)OCCCO3)cc1)N1CCc2ccccc21
InChIInChI=1S/C24H22N2O3S/c27-24(26-13-12-17-4-1-2-5-21(17)26)18-6-8-19(9-7-18)25-30-20-10-11-22-23(16-20)29-15-3-14-28-22/h1-2,4-11,16,25H,3,12-15H2
InChIKeyGIAIEHJXTYVFFB-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.17
Rot. Bonds4

About [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 170977145) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID170977145
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ccc(NSc2ccc3c(c2)OCCCO3)cc1)N1CCc2ccccc21
InChIInChI=1S/C24H22N2O3S/c27-24(26-13-12-17-4-1-2-5-21(17)26)18-6-8-19(9-7-18)25-30-20-10-11-22-23(16-20)29-15-3-14-28-22/h1-2,4-11,16,25H,3,12-15H2
InChIKeyGIAIEHJXTYVFFB-UHFFFAOYSA-N
XLogP5.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 45349830
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109266119
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2708586
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109266278
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249
[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-(2,3-dihydroindol-1-yl)methanone
CID 109219564
2-tert-butylsulfanyl-N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]acetamide
CID 60608468
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
N-(3,4-difluorophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049570
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]urea
CID 46384390
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]furan-2-carboxamide
CID 34818899

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone (CID 170977145) is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone is O=C(c1ccc(NSc2ccc3c(c2)OCCCO3)cc1)N1CCc2ccccc21.
What is the InChIKey of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is GIAIEHJXTYVFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c27-24(26-13-12-17-4-1-2-5-21(17)26)18-6-8-19(9-7-18)25-30-20-10-11-22-23(16-20)29-15-3-14-28-22/h1-2,4-11,16,25H,3,12-15H2.
What are the key properties of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone?
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 418.52 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 170977145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).