(3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid

C24H24N4O3S — CID 118963958

IUPAC(3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(S(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c2ccccc2n1C
InChIInChI=1S/C24H24N4O3S/c1-15-23(18-6-3-4-8-20(18)27(15)2)32(31)26-19-9-10-21(22-17(19)7-5-12-25-22)28-13-11-16(14-28)24(29)30/h3-10,12,16,26H,11,13-14H2,1-2H3,(H,29,30)/t16-,32?/m1/s1
InChIKeyJHXKMFYRYOZCDT-FCBBPLNGSA-N
MW448.55 g/mol
LogP4.08
Rot. Bonds5

About (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118963958) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
PubChem CID118963958
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(S(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c2ccccc2n1C
InChIInChI=1S/C24H24N4O3S/c1-15-23(18-6-3-4-8-20(18)27(15)2)32(31)26-19-9-10-21(22-17(19)7-5-12-25-22)28-13-11-16(14-28)24(29)30/h3-10,12,16,26H,11,13-14H2,1-2H3,(H,29,30)/t16-,32?/m1/s1
InChIKeyJHXKMFYRYOZCDT-FCBBPLNGSA-N
XLogP4.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (CID 118963958) is (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid is Cc1c(S(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c2ccccc2n1C.
What is the InChIKey of (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is JHXKMFYRYOZCDT-FCBBPLNGSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-23(18-6-3-4-8-20(18)27(15)2)32(31)26-19-9-10-21(22-17(19)7-5-12-25-22)28-13-11-16(14-28)24(29)30/h3-10,12,16,26H,11,13-14H2,1-2H3,(H,29,30)/t16-,32?/m1/s1.
What are the key properties of (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 448.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfinylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118963958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).