[6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone

C23H19ClFN3O4 — CID 137000316

IUPAC[6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
SMILESCOc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(N5CC[C@@H](F)C5)cc4)cc23)on1
InChIInChI=1S/C23H19ClFN3O4/c1-31-20-10-19(32-27-20)22(29)21-16-8-15(17(24)9-18(16)26-23(21)30)12-2-4-14(5-3-12)28-7-6-13(25)11-28/h2-5,8-10,13,26,30H,6-7,11H2,1H3/t13-/m1/s1
InChIKeyTYQVRZQMLHTFNH-CYBMUJFWSA-N
MW455.87 g/mol
LogP4.97
Rot. Bonds5

About [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone

[6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone (PubChem CID 137000316) has the molecular formula C23H19ClFN3O4 and a molecular weight of 455.87 g/mol. Its IUPAC name is [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
PubChem CID137000316
Molecular FormulaC23H19ClFN3O4
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Name[6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
SMILESCOc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(N5CC[C@@H](F)C5)cc4)cc23)on1
InChIInChI=1S/C23H19ClFN3O4/c1-31-20-10-19(32-27-20)22(29)21-16-8-15(17(24)9-18(16)26-23(21)30)12-2-4-14(5-3-12)28-7-6-13(25)11-28/h2-5,8-10,13,26,30H,6-7,11H2,1H3/t13-/m1/s1
InChIKeyTYQVRZQMLHTFNH-CYBMUJFWSA-N
XLogP4.97
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone?
The IUPAC name of [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone (CID 137000316) is [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone is COc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(N5CC[C@@H](F)C5)cc4)cc23)on1.
What is the InChIKey of [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone?
The InChIKey is TYQVRZQMLHTFNH-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19ClFN3O4/c1-31-20-10-19(32-27-20)22(29)21-16-8-15(17(24)9-18(16)26-23(21)30)12-2-4-14(5-3-12)28-7-6-13(25)11-28/h2-5,8-10,13,26,30H,6-7,11H2,1H3/t13-/m1/s1.
What are the key properties of [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone?
[6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone has a molecular weight of 455.87 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 137000316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).