1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide

C20H21N5O3S2 — CID 100765088

IUPAC1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)ccc21
InChIInChI=1S/C20H21N5O3S2/c1-30(27,28)25-11-9-15-13-16(7-8-17(15)25)19(26)21-10-12-29-20-22-18(23-24-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyYNXQEAFAICZBDJ-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.32
Rot. Bonds7

About 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide

1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 100765088) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
PubChem CID100765088
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)ccc21
InChIInChI=1S/C20H21N5O3S2/c1-30(27,28)25-11-9-15-13-16(7-8-17(15)25)19(26)21-10-12-29-20-22-18(23-24-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyYNXQEAFAICZBDJ-UHFFFAOYSA-N
XLogP2.32
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100765873
1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
(2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100766764
1-methylsulfonyl-N-(3-phenylprop-2-ynyl)-2,3-dihydroindole-5-carboxamide
CID 51325795
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119237207
1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
CID 41365829
N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51222022
N-benzhydryl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8777596
N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119548178
1-methylsulfonyl-N-[2-(2-nitroanilino)ethyl]-2,3-dihydroindole-5-carboxamide
CID 9278923

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide (CID 100765088) is 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is YNXQEAFAICZBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-30(27,28)25-11-9-15-13-16(7-8-17(15)25)19(26)21-10-12-29-20-22-18(23-24-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?
1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 100765088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).