[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone

C28H28ClN3O4 — CID 137000373

IUPAC[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone
SMILESO=C(c1cc(C2CCCCC2)no1)c1c(O)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C28H28ClN3O4/c29-22-15-24-21(14-20(22)17-6-8-19(9-7-17)32-10-12-35-13-11-32)26(28(34)30-24)27(33)25-16-23(31-36-25)18-4-2-1-3-5-18/h6-9,14-16,18,30,34H,1-5,10-13H2
InChIKeyLHHYKAPOIRFYPF-UHFFFAOYSA-N
MW506.00 g/mol
LogP6.30
Rot. Bonds5

About [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone

[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone (PubChem CID 137000373) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone
PubChem CID137000373
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone
SMILESO=C(c1cc(C2CCCCC2)no1)c1c(O)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C28H28ClN3O4/c29-22-15-24-21(14-20(22)17-6-8-19(9-7-17)32-10-12-35-13-11-32)26(28(34)30-24)27(33)25-16-23(31-36-25)18-4-2-1-3-5-18/h6-9,14-16,18,30,34H,1-5,10-13H2
InChIKeyLHHYKAPOIRFYPF-UHFFFAOYSA-N
XLogP6.30
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone (CID 137000373) is [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone is O=C(c1cc(C2CCCCC2)no1)c1c(O)[nH]c2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc12.
What is the InChIKey of [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone?
The InChIKey is LHHYKAPOIRFYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c29-22-15-24-21(14-20(22)17-6-8-19(9-7-17)32-10-12-35-13-11-32)26(28(34)30-24)27(33)25-16-23(31-36-25)18-4-2-1-3-5-18/h6-9,14-16,18,30,34H,1-5,10-13H2.
What are the key properties of [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone?
[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone has a molecular weight of 506.00 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(3-cyclohexyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 137000373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).