(2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid

C18H21FN2O4 — CID 146137578

IUPAC(2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid
SMILESCc1[nH]c2cc(F)ccc2c1CCNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1
InChIInChI=1S/C18H21FN2O4/c1-9-7-15(25-16(9)18(23)24)17(22)20-6-5-12-10(2)21-14-8-11(19)3-4-13(12)14/h3-4,8-9,15-16,21H,5-7H2,1-2H3,(H,20,22)(H,23,24)/t9-,15-,16-/m1/s1
InChIKeyUMRIPBGOCVEXEA-FWGMWULZSA-N
MW348.37 g/mol
LogP2.15
Rot. Bonds5

About (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid

(2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid (PubChem CID 146137578) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid
PubChem CID146137578
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name(2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid
SMILESCc1[nH]c2cc(F)ccc2c1CCNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1
InChIInChI=1S/C18H21FN2O4/c1-9-7-15(25-16(9)18(23)24)17(22)20-6-5-12-10(2)21-14-8-11(19)3-4-13(12)14/h3-4,8-9,15-16,21H,5-7H2,1-2H3,(H,20,22)(H,23,24)/t9-,15-,16-/m1/s1
InChIKeyUMRIPBGOCVEXEA-FWGMWULZSA-N
XLogP2.15
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid?
The IUPAC name of (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid (CID 146137578) is (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid?
The canonical SMILES for (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid is Cc1[nH]c2cc(F)ccc2c1CCNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1.
What is the InChIKey of (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid?
The InChIKey is UMRIPBGOCVEXEA-FWGMWULZSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-9-7-15(25-16(9)18(23)24)17(22)20-6-5-12-10(2)21-14-8-11(19)3-4-13(12)14/h3-4,8-9,15-16,21H,5-7H2,1-2H3,(H,20,22)(H,23,24)/t9-,15-,16-/m1/s1.
What are the key properties of (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid?
(2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid has a molecular weight of 348.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]-3-methyloxolane-2-carboxylic acid is sourced from PubChem (CID 146137578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).