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

C31H32FN3O3 — CID 118196372

IUPAC2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-(4-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@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)22-15-27-29(33-17-22)25-10-7-23(31(3,4)36)16-26(25)35(27)30(21-11-13-37-14-12-21)20-5-8-24(32)9-6-20/h5-10,15-17,21,30,36H,11-14H2,1-4H3/t30-/m1/s1
InChIKeyJZTHYZIZUIOGKF-SSEXGKCCSA-N
MW513.61 g/mol
LogP6.84
Rot. Bonds5

About 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-(4-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-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196372) 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-[(S)-(4-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-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118196372
Molecular FormulaC31H32FN3O3
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-(4-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@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)22-15-27-29(33-17-22)25-10-7-23(31(3,4)36)16-26(25)35(27)30(21-11-13-37-14-12-21)20-5-8-24(32)9-6-20/h5-10,15-17,21,30,36H,11-14H2,1-4H3/t30-/m1/s1
InChIKeyJZTHYZIZUIOGKF-SSEXGKCCSA-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

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

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Related Compounds

Plx-51107
CID 90448953
2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
CID 90376135
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-(2-hydroxypropan-2-yl)carbazole-4-carboxamide
CID 166628626
2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 166631461
2-(3,5-dimethyl-4-isoxazolyl)-7-(1-hydroxy-1-methylethyl)-9-(tetrahydro-2H-pyran-4-ylmethyl)-9H-carbazole-4-carboxamide
CID 90375863
2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(R)-oxan-4-yl(phenyl)methyl]carbazole-4-carboxamide
CID 90376184
US10112941, Example 1
CID 118196517
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
US10683290, Example 34
CID 134485955
Bet-IN-24
CID 156471779

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-(4-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-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196372) is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-(4-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-[(S)-(4-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-[(S)-(4-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@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is JZTHYZIZUIOGKF-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)22-15-27-29(33-17-22)25-10-7-23(31(3,4)36)16-26(25)35(27)30(21-11-13-37-14-12-21)20-5-8-24(32)9-6-20/h5-10,15-17,21,30,36H,11-14H2,1-4H3/t30-/m1/s1.
What are the key properties of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-(4-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-[(S)-(4-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-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).