[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H21ClFN5O — CID 157346171

IUPAC[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](F)C[C@H]2C2=Nc3ccc(Cl)c(C)c3C2)c1
InChIInChI=1S/C23H21ClFN5O/c1-13-3-6-21(30-26-7-8-27-30)17(9-13)23(31)29-12-15(25)10-22(29)20-11-16-14(2)18(24)4-5-19(16)28-20/h3-9,15,22H,10-12H2,1-2H3/t15-,22-/m0/s1
InChIKeyQAUSVJQFLSIHRF-NYHFZMIOSA-N
MW437.91 g/mol
LogP4.42
Rot. Bonds3

About [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 157346171) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID157346171
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](F)C[C@H]2C2=Nc3ccc(Cl)c(C)c3C2)c1
InChIInChI=1S/C23H21ClFN5O/c1-13-3-6-21(30-26-7-8-27-30)17(9-13)23(31)29-12-15(25)10-22(29)20-11-16-14(2)18(24)4-5-19(16)28-20/h3-9,15,22H,10-12H2,1-2H3/t15-,22-/m0/s1
InChIKeyQAUSVJQFLSIHRF-NYHFZMIOSA-N
XLogP4.42
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118127211
tert-butyl (2S,4S)-2-[2-(2-amino-4-chloro-3-methylphenyl)acetyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate;5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-methyl-3H-indole;4-chloro-3-methylbenzene-1,2-diamine;[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;5-methyl-2-(triazol-2-yl)benzoic acid
CID 158463408
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540
[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020544
[2-(hydroxymethyl)-2,4-dihydro-1,3-oxazin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151924765
[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71502413
[(2R,5R)-2-methyl-5-(pyrimidin-2-ylamino)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 140566368
[2-methyl-5-(pyrimidin-2-ylamino)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67350558
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate
CID 118020502
[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134572796

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 157346171) is [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](F)C[C@H]2C2=Nc3ccc(Cl)c(C)c3C2)c1.
What is the InChIKey of [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QAUSVJQFLSIHRF-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-13-3-6-21(30-26-7-8-27-30)17(9-13)23(31)29-12-15(25)10-22(29)20-11-16-14(2)18(24)4-5-19(16)28-20/h3-9,15,22H,10-12H2,1-2H3/t15-,22-/m0/s1.
What are the key properties of [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 437.91 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(5-chloro-4-methyl-3H-indol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 157346171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).