3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid

C20H21N5O3S — CID 118072057

IUPAC3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid
SMILESCSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCN(C(=O)O)C3)ccc12
InChIInChI=1S/C20H21N5O3S/c1-29-18-16-8-7-13(11-17(16)25(23-18)15-5-3-2-4-6-15)21-19(26)22-14-9-10-24(12-14)20(27)28/h2-8,11,14H,9-10,12H2,1H3,(H,27,28)(H2,21,22,26)
InChIKeyLMMLDSFLTXTCFC-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.62
Rot. Bonds4

About 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid

3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid (PubChem CID 118072057) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid
PubChem CID118072057
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid
SMILESCSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCN(C(=O)O)C3)ccc12
InChIInChI=1S/C20H21N5O3S/c1-29-18-16-8-7-13(11-17(16)25(23-18)15-5-3-2-4-6-15)21-19(26)22-14-9-10-24(12-14)20(27)28/h2-8,11,14H,9-10,12H2,1H3,(H,27,28)(H2,21,22,26)
InChIKeyLMMLDSFLTXTCFC-UHFFFAOYSA-N
XLogP3.62
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid (CID 118072057) is 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid is CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCN(C(=O)O)C3)ccc12.
What is the InChIKey of 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is LMMLDSFLTXTCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-29-18-16-8-7-13(11-17(16)25(23-18)15-5-3-2-4-6-15)21-19(26)22-14-9-10-24(12-14)20(27)28/h2-8,11,14H,9-10,12H2,1H3,(H,27,28)(H2,21,22,26).
What are the key properties of 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid?
3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 411.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfanyl-1-phenylindazol-6-yl)carbamoylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118072057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).