1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone

C22H18Cl2N2OS — CID 89244567

IUPAC1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCc2cc(NSc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C22H18Cl2N2OS/c23-17-12-18(24)14-20(13-17)28-25-19-6-7-21-16(11-19)8-9-26(21)22(27)10-15-4-2-1-3-5-15/h1-7,11-14,25H,8-10H2
InChIKeySQDULBWGTAQMAK-UHFFFAOYSA-N
MW429.37 g/mol
LogP6.24
Rot. Bonds5

About 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone

1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone (PubChem CID 89244567) has the molecular formula C22H18Cl2N2OS and a molecular weight of 429.37 g/mol. Its IUPAC name is 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone
PubChem CID89244567
Molecular FormulaC22H18Cl2N2OS
Molecular Weight429.37 g/mol
Exact Mass428.05
IUPAC Name1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCc2cc(NSc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C22H18Cl2N2OS/c23-17-12-18(24)14-20(13-17)28-25-19-6-7-21-16(11-19)8-9-26(21)22(27)10-15-4-2-1-3-5-15/h1-7,11-14,25H,8-10H2
InChIKeySQDULBWGTAQMAK-UHFFFAOYSA-N
XLogP6.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(4-propylphenyl)sulfanylamino]-2,3-dihydroindol-1-yl]ethanone
CID 177246549
2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 88859828
1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone
CID 58857211
2-phenyl-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344774
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-phenylacetamide
CID 3541809
3-[2-(5-chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1H-quinolin-2-one
CID 167947111
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-phenylpropanamide
CID 42424044
2-phenyl-1-[5-[(1S,2R)-2-(piperidin-4-ylmethylamino)cyclopropyl]-2,3-dihydroindol-1-yl]ethanone
CID 138734679
2-(3-chloro-5-fluorophenyl)-1-[5-(furan-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015470
5-benzamido-2,3-dihydroindole-1-carboxylic acid
CID 23147979
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone (CID 89244567) is 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCc2cc(NSc3cc(Cl)cc(Cl)c3)ccc21.
What is the InChIKey of 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone?
The InChIKey is SQDULBWGTAQMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2OS/c23-17-12-18(24)14-20(13-17)28-25-19-6-7-21-16(11-19)8-9-26(21)22(27)10-15-4-2-1-3-5-15/h1-7,11-14,25H,8-10H2.
What are the key properties of 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone?
1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone has a molecular weight of 429.37 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone is sourced from PubChem (CID 89244567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).