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

C23H20ClN3O5 — CID 137000312

IUPAC[6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-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](O)C5)cc4)cc23)on1
InChIInChI=1S/C23H20ClN3O5/c1-31-20-10-19(32-26-20)22(29)21-16-8-15(17(24)9-18(16)25-23(21)30)12-2-4-13(5-3-12)27-7-6-14(28)11-27/h2-5,8-10,14,25,28,30H,6-7,11H2,1H3/t14-/m0/s1
InChIKeyGCPFOZYBLFTUFP-AWEZNQCLSA-N
MW453.88 g/mol
LogP3.99
Rot. Bonds5

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

[6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone (PubChem CID 137000312) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
PubChem CID137000312
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name[6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-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](O)C5)cc4)cc23)on1
InChIInChI=1S/C23H20ClN3O5/c1-31-20-10-19(32-26-20)22(29)21-16-8-15(17(24)9-18(16)25-23(21)30)12-2-4-13(5-3-12)27-7-6-14(28)11-27/h2-5,8-10,14,25,28,30H,6-7,11H2,1H3/t14-/m0/s1
InChIKeyGCPFOZYBLFTUFP-AWEZNQCLSA-N
XLogP3.99
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 137000338
[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone
CID 137000390
[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxy-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 136963003
[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone
CID 137000373
[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(5-methoxy-2-pyridinyl)methanone
CID 137000426
CID 175955110
CID 175955110
[6-chloro-2-hydroxy-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]-(6-methoxy-3-pyridinyl)methanone
CID 137000331
1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone
CID 137484076
(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 118276452
1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 123510960
1-[6-chloro-5-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-2-hydroxy-1H-indol-3-yl]ethanone
CID 137484119
3-[4-(3-hydroxypyrrolidin-1-yl)phenyl]furan-2-carboxylic acid
CID 167878798

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone?
The IUPAC name of [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone (CID 137000312) is [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-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](O)C5)cc4)cc23)on1.
What is the InChIKey of [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone?
The InChIKey is GCPFOZYBLFTUFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-31-20-10-19(32-26-20)22(29)21-16-8-15(17(24)9-18(16)25-23(21)30)12-2-4-13(5-3-12)27-7-6-14(28)11-27/h2-5,8-10,14,25,28,30H,6-7,11H2,1H3/t14-/m0/s1.
What are the key properties of [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone?
[6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone has a molecular weight of 453.88 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 137000312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).