[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

C21H25N3O4S — CID 55334797

IUPAC[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C21H25N3O4S/c1-22-11-13-23(14-12-22)21(25)18-15-17(7-8-20(18)28-2)29(26,27)24-10-9-16-5-3-4-6-19(16)24/h3-8,15H,9-14H2,1-2H3
InChIKeyPFXPISKEBIHQGN-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.83
Rot. Bonds4

About [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 55334797) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID55334797
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C21H25N3O4S/c1-22-11-13-23(14-12-22)21(25)18-15-17(7-8-20(18)28-2)29(26,27)24-10-9-16-5-3-4-6-19(16)24/h3-8,15H,9-14H2,1-2H3
InChIKeyPFXPISKEBIHQGN-UHFFFAOYSA-N
XLogP1.83
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022438
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022439
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 24685279
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743
N-cyclopentyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9214483
(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2710037
1-(3-chloro-4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 974280
5-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-2-methoxybenzamide
CID 9224536
5-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 5094355

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 55334797) is [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(C)CC1.
What is the InChIKey of [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PFXPISKEBIHQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-22-11-13-23(14-12-22)21(25)18-15-17(7-8-20(18)28-2)29(26,27)24-10-9-16-5-3-4-6-19(16)24/h3-8,15H,9-14H2,1-2H3.
What are the key properties of [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 415.52 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 55334797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).