(5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]

C18H18BrN3O — CID 7395716

IUPAC(5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12CC(c1cncc(Br)c1)=NO2
InChIInChI=1S/C18H18BrN3O/c1-17(2)14-6-4-5-7-16(14)22(3)18(17)9-15(21-23-18)12-8-13(19)11-20-10-12/h4-8,10-11H,9H2,1-3H3/t18-/m0/s1
InChIKeyDCIXQHVSBDUKHF-SFHVURJKSA-N
MW372.27 g/mol
LogP4.09
Rot. Bonds1

About (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]

(5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] (PubChem CID 7395716) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole].

Molecular Properties

Compound Name(5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]
PubChem CID7395716
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name(5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12CC(c1cncc(Br)c1)=NO2
InChIInChI=1S/C18H18BrN3O/c1-17(2)14-6-4-5-7-16(14)22(3)18(17)9-15(21-23-18)12-8-13(19)11-20-10-12/h4-8,10-11H,9H2,1-3H3/t18-/m0/s1
InChIKeyDCIXQHVSBDUKHF-SFHVURJKSA-N
XLogP4.09
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]?
The IUPAC name of (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] (CID 7395716) is (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole].
What is the SMILES notation for (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]?
The canonical SMILES for (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] is CN1c2ccccc2C(C)(C)[C@@]12CC(c1cncc(Br)c1)=NO2.
What is the InChIKey of (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]?
The InChIKey is DCIXQHVSBDUKHF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-17(2)14-6-4-5-7-16(14)22(3)18(17)9-15(21-23-18)12-8-13(19)11-20-10-12/h4-8,10-11H,9H2,1-3H3/t18-/m0/s1.
What are the key properties of (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]?
(5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] has a molecular weight of 372.27 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(5-bromo-3-pyridinyl)-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] is sourced from PubChem (CID 7395716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).