2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H32FN3O3 — CID 118196774

IUPAC2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)21-15-27-29(33-17-21)24-10-9-22(31(3,4)36)16-26(24)35(27)30(20-11-13-37-14-12-20)23-7-5-6-8-25(23)32/h5-10,15-17,20,30,36H,11-14H2,1-4H3
InChIKeyPKGGQEFIFWFSOD-UHFFFAOYSA-N
MW513.61 g/mol
LogP6.84
Rot. Bonds5

About 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196774) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118196774
Molecular FormulaC31H32FN3O3
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)21-15-27-29(33-17-21)24-10-9-22(31(3,4)36)16-26(24)35(27)30(20-11-13-37-14-12-20)23-7-5-6-8-25(23)32/h5-10,15-17,20,30,36H,11-14H2,1-4H3
InChIKeyPKGGQEFIFWFSOD-UHFFFAOYSA-N
XLogP6.84
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196774) is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is PKGGQEFIFWFSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)21-15-27-29(33-17-21)24-10-9-22(31(3,4)36)16-26(24)35(27)30(20-11-13-37-14-12-20)23-7-5-6-8-25(23)32/h5-10,15-17,20,30,36H,11-14H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 513.61 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).