2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid

C24H21Cl2N3O3S — CID 88859828

IUPAC2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
SMILESO=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCN2C(=O)NCc1ccccc1
InChIInChI=1S/C24H21Cl2N3O3S/c25-18-11-19(26)13-21(12-18)33-29(15-23(30)31)20-6-7-22-17(10-20)8-9-28(22)24(32)27-14-16-4-2-1-3-5-16/h1-7,10-13H,8-9,14-15H2,(H,27,32)(H,30,31)
InChIKeyVYPQOVXLLKZRMQ-UHFFFAOYSA-N
MW502.42 g/mol
LogP5.86
Rot. Bonds7

About 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid

2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid (PubChem CID 88859828) has the molecular formula C24H21Cl2N3O3S and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
PubChem CID88859828
Molecular FormulaC24H21Cl2N3O3S
Molecular Weight502.42 g/mol
Exact Mass501.07
IUPAC Name2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
SMILESO=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCN2C(=O)NCc1ccccc1
InChIInChI=1S/C24H21Cl2N3O3S/c25-18-11-19(26)13-21(12-18)33-29(15-23(30)31)20-6-7-22-17(10-20)8-9-28(22)24(32)27-14-16-4-2-1-3-5-16/h1-7,10-13H,8-9,14-15H2,(H,27,32)(H,30,31)
InChIKeyVYPQOVXLLKZRMQ-UHFFFAOYSA-N
XLogP5.86
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid
CID 88860037
N-benzyl-5-fluoro-2,3-dihydroindole-1-carboxamide
CID 110747443
2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878796
1-[5-[(3,5-dichlorophenyl)sulfanylamino]-2,3-dihydroindol-1-yl]-2-phenylethanone
CID 89244567
2-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59334956
4-amino-N-benzyl-2,3-dihydroindole-1-carboxamide
CID 107653024
4-[[(5,6-dimethyl-2,3-dihydroindole-1-carbonyl)amino]methyl]benzoic acid
CID 122020416
1-[5-[benzyl(methyl)amino]-2,3-dihydroindol-1-yl]ethanone
CID 110454560
N-benzyl-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108508973
2-[(1-acetyl-2,3-dihydroindole-5-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193599
N-benzyl-6-(dimethylamino)-4-oxo-2,3-dihydro-1,5-naphthyridine-1-carboxamide
CID 18000214
3-[(6-chloro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
CID 122018695

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The IUPAC name of 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid (CID 88859828) is 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The canonical SMILES for 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid is O=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCN2C(=O)NCc1ccccc1.
What is the InChIKey of 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The InChIKey is VYPQOVXLLKZRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S/c25-18-11-19(26)13-21(12-18)33-29(15-23(30)31)20-6-7-22-17(10-20)8-9-28(22)24(32)27-14-16-4-2-1-3-5-16/h1-7,10-13H,8-9,14-15H2,(H,27,32)(H,30,31).
What are the key properties of 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid has a molecular weight of 502.42 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzylcarbamoyl)-2,3-dihydroindol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid is sourced from PubChem (CID 88859828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).