2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one

C23H28N2O4S — CID 18097873

IUPAC2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C23H28N2O4S/c1-17-6-8-20(9-7-17)29-18(2)23(26)25-15-12-19-16-21(10-11-22(19)25)30(27,28)24-13-4-3-5-14-24/h6-11,16,18H,3-5,12-15H2,1-2H3
InChIKeyZZAPPRALXDIJNE-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.53
Rot. Bonds5

About 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one

2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 18097873) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID18097873
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C23H28N2O4S/c1-17-6-8-20(9-7-17)29-18(2)23(26)25-15-12-19-16-21(10-11-22(19)25)30(27,28)24-13-4-3-5-14-24/h6-11,16,18H,3-5,12-15H2,1-2H3
InChIKeyZZAPPRALXDIJNE-UHFFFAOYSA-N
XLogP3.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 42998708
2-(2,3-dichlorophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55685787
1-[2-(4-chloro-3-methylphenoxy)propanoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 132667023
N,N-dimethyl-1-(2-phenoxypropanoyl)-2,3-dihydroindole-5-sulfonamide
CID 18097880
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2661673
2-(2-methoxy-5-methylphenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097874
[4-(difluoromethoxy)phenyl]-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17414251
(2R)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30257325
2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 167990347
(3-methoxyphenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17418564
1-bicyclo[1.1.0]butanyl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 167965906
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one (CID 18097873) is 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one is Cc1ccc(OC(C)C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is ZZAPPRALXDIJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-6-8-20(9-7-17)29-18(2)23(26)25-15-12-19-16-21(10-11-22(19)25)30(27,28)24-13-4-3-5-14-24/h6-11,16,18H,3-5,12-15H2,1-2H3.
What are the key properties of 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one?
2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 428.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 18097873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).