(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C20H21N5OS — CID 51698469

IUPAC(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccnc1
InChIInChI=1S/C20H21N5OS/c1-3-24-18(16-8-6-11-21-13-16)22-23-20(24)27-14(2)19(26)25-12-10-15-7-4-5-9-17(15)25/h4-9,11,13-14H,3,10,12H2,1-2H3/t14-/m1/s1
InChIKeyMDFZXWDAUSMSJH-CQSZACIVSA-N
MW379.49 g/mol
LogP3.43
Rot. Bonds5

About (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 51698469) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID51698469
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccnc1
InChIInChI=1S/C20H21N5OS/c1-3-24-18(16-8-6-11-21-13-16)22-23-20(24)27-14(2)19(26)25-12-10-15-7-4-5-9-17(15)25/h4-9,11,13-14H,3,10,12H2,1-2H3/t14-/m1/s1
InChIKeyMDFZXWDAUSMSJH-CQSZACIVSA-N
XLogP3.43
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78763321
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 18079099
1-(5-tert-butyl-2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 90366837
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 8722679
(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 7246575
(2S)-N-cyclohexyl-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40932654
1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16513628
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7284149
1-(2,3-dihydroindol-1-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16514043
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7556506
(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 40858470
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 2090102

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 51698469) is (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccnc1.
What is the InChIKey of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is MDFZXWDAUSMSJH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-3-24-18(16-8-6-11-21-13-16)22-23-20(24)27-14(2)19(26)25-12-10-15-7-4-5-9-17(15)25/h4-9,11,13-14H,3,10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 379.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 51698469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).