1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone

C26H26N4O4S — CID 55866846

IUPAC1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)CC2)on1
InChIInChI=1S/C26H26N4O4S/c1-18-16-22(34-27-18)26(33)29-14-12-28(13-15-29)25(32)20-7-3-5-9-23(20)35-17-24(31)30-11-10-19-6-2-4-8-21(19)30/h2-9,16H,10-15,17H2,1H3
InChIKeyQYTCJVMVMNUDMB-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.26
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone

1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone (PubChem CID 55866846) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone
PubChem CID55866846
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)CC2)on1
InChIInChI=1S/C26H26N4O4S/c1-18-16-22(34-27-18)26(33)29-14-12-28(13-15-29)25(32)20-7-3-5-9-23(20)35-17-24(31)30-11-10-19-6-2-4-8-21(19)30/h2-9,16H,10-15,17H2,1H3
InChIKeyQYTCJVMVMNUDMB-UHFFFAOYSA-N
XLogP3.26
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone with MolForge

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Related Compounds

2-[4-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460888
2,3-dihydroindol-1-yl-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanone
CID 55531006
[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 30688147
N-(2-aminoethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119383530
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 31934655
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylbutan-2-yl)benzamide
CID 78780144
2,3-dihydroindol-1-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 110856964
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)ethyl]benzamide
CID 146122881
N-(3-aminobutyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119496904
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119506702
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799
1-(2,3-dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone (CID 55866846) is 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone is Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)CC2)on1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone?
The InChIKey is QYTCJVMVMNUDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-18-16-22(34-27-18)26(33)29-14-12-28(13-15-29)25(32)20-7-3-5-9-23(20)35-17-24(31)30-11-10-19-6-2-4-8-21(19)30/h2-9,16H,10-15,17H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone?
1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone has a molecular weight of 490.59 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfanylethanone is sourced from PubChem (CID 55866846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).