methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate

C30H28FN3O4 — CID 122688412

IUPACmethyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c3cc(F)c(-c4c(C)noc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H28FN3O4/c1-17-27(18(2)38-33-17)22-15-25-23(14-24(22)31)28-26(13-21(16-32-28)30(35)36-3)34(25)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,13-16,20,29H,9-12H2,1-3H3/t29-/m1/s1
InChIKeyVPTSVSDZNOKGOO-GDLZYMKVSA-N
MW513.57 g/mol
LogP6.40
Rot. Bonds5

About methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate

methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate (PubChem CID 122688412) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate
PubChem CID122688412
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Namemethyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c3cc(F)c(-c4c(C)noc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H28FN3O4/c1-17-27(18(2)38-33-17)22-15-25-23(14-24(22)31)28-26(13-21(16-32-28)30(35)36-3)34(25)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,13-16,20,29H,9-12H2,1-3H3/t29-/m1/s1
InChIKeyVPTSVSDZNOKGOO-GDLZYMKVSA-N
XLogP6.40
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 121412184
methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
CID 122686569
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196392
7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
CID 122688418
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-3-oxopropanenitrile
CID 118196475
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196643
methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
CID 122688435
ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate
CID 130319903
2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol
CID 130320028
2-[3-[3-methyl-5-(trideuteriomethyl)-1,2-oxazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 121422489
methyl 10-bromo-5-fluoro-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662264

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate?
The IUPAC name of methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate (CID 122688412) is methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate.
What is the SMILES notation for methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate?
The canonical SMILES for methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate is COC(=O)c1cnc2c3cc(F)c(-c4c(C)noc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate?
The InChIKey is VPTSVSDZNOKGOO-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-17-27(18(2)38-33-17)22-15-25-23(14-24(22)31)28-26(13-21(16-32-28)30(35)36-3)34(25)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,13-16,20,29H,9-12H2,1-3H3/t29-/m1/s1.
What are the key properties of methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate?
methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate is sourced from PubChem (CID 122688412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).