(2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid

C15H14F2N2O3 — CID 138596061

IUPAC(2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=Cc1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)O
InChIInChI=1S/C15H14F2N2O3/c16-8-1-2-11-12(14(7-20)18-13(11)4-8)5-10-3-9(17)6-19(10)15(21)22/h1-2,4,7,9-10,18H,3,5-6H2,(H,21,22)/t9-,10-/m0/s1
InChIKeyNZKTYSOPLYYYKE-UWVGGRQHSA-N
MW308.28 g/mol
LogP2.75
Rot. Bonds3

About (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid

(2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 138596061) has the molecular formula C15H14F2N2O3 and a molecular weight of 308.28 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID138596061
Molecular FormulaC15H14F2N2O3
Molecular Weight308.28 g/mol
Exact Mass308.10
IUPAC Name(2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=Cc1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)O
InChIInChI=1S/C15H14F2N2O3/c16-8-1-2-11-12(14(7-20)18-13(11)4-8)5-10-3-9(17)6-19(10)15(21)22/h1-2,4,7,9-10,18H,3,5-6H2,(H,21,22)/t9-,10-/m0/s1
InChIKeyNZKTYSOPLYYYKE-UWVGGRQHSA-N
XLogP2.75
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 139403606
N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 139403623
tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 139403584
2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one
CID 138595937
N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 138622555
[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate
CID 50902512
N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 145388656
(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 139449665
3-bromo-6-fluoro-1H-indole-2-carbaldehyde
CID 115044531
(2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 146447791
(2R)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 124932827
(2S)-N-[(2R)-1-[(4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-hydroxy-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 154814211

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid (CID 138596061) is (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid is O=Cc1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)O.
What is the InChIKey of (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NZKTYSOPLYYYKE-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H14F2N2O3/c16-8-1-2-11-12(14(7-20)18-13(11)4-8)5-10-3-9(17)6-19(10)15(21)22/h1-2,4,7,9-10,18H,3,5-6H2,(H,21,22)/t9-,10-/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid?
(2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138596061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).