(3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid

C23H22N4O4S — CID 118952791

IUPAC(3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
SMILESCn1ccc2c(S(=O)(=O)Nc3ccc(N4CC[C@@H](C(=O)O)C4)c4ncccc34)cccc21
InChIInChI=1S/C23H22N4O4S/c1-26-12-10-17-19(26)5-2-6-21(17)32(30,31)25-18-7-8-20(22-16(18)4-3-11-24-22)27-13-9-15(14-27)23(28)29/h2-8,10-12,15,25H,9,13-14H2,1H3,(H,28,29)/t15-/m1/s1
InChIKeyKKLMQMDTASVZOE-OAHLLOKOSA-N
MW450.52 g/mol
LogP3.44
Rot. Bonds5

About (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118952791) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
PubChem CID118952791
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
SMILESCn1ccc2c(S(=O)(=O)Nc3ccc(N4CC[C@@H](C(=O)O)C4)c4ncccc34)cccc21
InChIInChI=1S/C23H22N4O4S/c1-26-12-10-17-19(26)5-2-6-21(17)32(30,31)25-18-7-8-20(22-16(18)4-3-11-24-22)27-13-9-15(14-27)23(28)29/h2-8,10-12,15,25H,9,13-14H2,1H3,(H,28,29)/t15-/m1/s1
InChIKeyKKLMQMDTASVZOE-OAHLLOKOSA-N
XLogP3.44
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (CID 118952791) is (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid is Cn1ccc2c(S(=O)(=O)Nc3ccc(N4CC[C@@H](C(=O)O)C4)c4ncccc34)cccc21.
What is the InChIKey of (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is KKLMQMDTASVZOE-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-26-12-10-17-19(26)5-2-6-21(17)32(30,31)25-18-7-8-20(22-16(18)4-3-11-24-22)27-13-9-15(14-27)23(28)29/h2-8,10-12,15,25H,9,13-14H2,1H3,(H,28,29)/t15-/m1/s1.
What are the key properties of (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 450.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[(1-methylindol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118952791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).