(2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C27H28N3O2S+ — CID 2295668

IUPAC(2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCC1CC[NH+](CN2C(=O)[C@]3(SCC(=O)N3c3ccc4ccccc4c3)c3ccccc32)CC1
InChIInChI=1S/C27H27N3O2S/c1-19-12-14-28(15-13-19)18-29-24-9-5-4-8-23(24)27(26(29)32)30(25(31)17-33-27)22-11-10-20-6-2-3-7-21(20)16-22/h2-11,16,19H,12-15,17-18H2,1H3/p+1/t27-/m1/s1
InChIKeyNUWZKTJSJVFXOF-HHHXNRCGSA-O
MW458.61 g/mol
LogP3.39
Rot. Bonds3

About (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

(2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 2295668) has the molecular formula C27H28N3O2S+ and a molecular weight of 458.61 g/mol. Its IUPAC name is (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID2295668
Molecular FormulaC27H28N3O2S+
Molecular Weight458.61 g/mol
Exact Mass458.19
IUPAC Name(2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCC1CC[NH+](CN2C(=O)[C@]3(SCC(=O)N3c3ccc4ccccc4c3)c3ccccc32)CC1
InChIInChI=1S/C27H27N3O2S/c1-19-12-14-28(15-13-19)18-29-24-9-5-4-8-23(24)27(26(29)32)30(25(31)17-33-27)22-11-10-20-6-2-3-7-21(20)16-22/h2-11,16,19H,12-15,17-18H2,1H3/p+1/t27-/m1/s1
InChIKeyNUWZKTJSJVFXOF-HHHXNRCGSA-O
XLogP3.39
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 2295668) is (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is CC1CC[NH+](CN2C(=O)[C@]3(SCC(=O)N3c3ccc4ccccc4c3)c3ccccc32)CC1.
What is the InChIKey of (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is NUWZKTJSJVFXOF-HHHXNRCGSA-O. The full InChI is InChI=1S/C27H27N3O2S/c1-19-12-14-28(15-13-19)18-29-24-9-5-4-8-23(24)27(26(29)32)30(25(31)17-33-27)22-11-10-20-6-2-3-7-21(20)16-22/h2-11,16,19H,12-15,17-18H2,1H3/p+1/t27-/m1/s1.
What are the key properties of (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
(2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 458.61 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 2295668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).