(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one

C18H24N2O5S — CID 31781453

IUPAC(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
SMILESCc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2c1[C@H](C)CC2=O
InChIInChI=1S/C18H24N2O5S/c1-12-4-5-15(18-14(21)10-13(2)17(12)18)25-11-16(22)19-6-8-20(9-7-19)26(3,23)24/h4-5,13H,6-11H2,1-3H3/t13-/m1/s1
InChIKeyHGQHFSQBHMTJQW-CYBMUJFWSA-N
MW380.47 g/mol
LogP1.17
Rot. Bonds4

About (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one

(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one (PubChem CID 31781453) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
PubChem CID31781453
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
SMILESCc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2c1[C@H](C)CC2=O
InChIInChI=1S/C18H24N2O5S/c1-12-4-5-15(18-14(21)10-13(2)17(12)18)25-11-16(22)19-6-8-20(9-7-19)26(3,23)24/h4-5,13H,6-11H2,1-3H3/t13-/m1/s1
InChIKeyHGQHFSQBHMTJQW-CYBMUJFWSA-N
XLogP1.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one?
The IUPAC name of (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one (CID 31781453) is (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one is Cc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2c1[C@H](C)CC2=O.
What is the InChIKey of (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one?
The InChIKey is HGQHFSQBHMTJQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12-4-5-15(18-14(21)10-13(2)17(12)18)25-11-16(22)19-6-8-20(9-7-19)26(3,23)24/h4-5,13H,6-11H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one?
(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one has a molecular weight of 380.47 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 31781453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).