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

C31H28N4O3 — CID 118196475

IUPAC3-[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
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(=O)CC#N)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H28N4O3/c1-19-29(20(2)38-34-19)24-17-27-30(33-18-24)25-9-8-23(28(36)10-13-32)16-26(25)35(27)31(21-6-4-3-5-7-21)22-11-14-37-15-12-22/h3-9,16-18,22,31H,10-12,14-15H2,1-2H3/t31-/m1/s1
InChIKeyAGALEALVSIBKSN-WJOKGBTCSA-N
MW504.59 g/mol
LogP6.57
Rot. Bonds6

About 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

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 (PubChem CID 118196475) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118196475
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name3-[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
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(=O)CC#N)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H28N4O3/c1-19-29(20(2)38-34-19)24-17-27-30(33-18-24)25-9-8-23(28(36)10-13-32)16-26(25)35(27)31(21-6-4-3-5-7-21)22-11-14-37-15-12-22/h3-9,16-18,22,31H,10-12,14-15H2,1-2H3/t31-/m1/s1
InChIKeyAGALEALVSIBKSN-WJOKGBTCSA-N
XLogP6.57
TPSA93.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
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
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196392
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide
CID 122689875
methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196643
2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 158144031
5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid
CID 154501999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1cnc2c3ccc(C(=O)CC#N)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 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?
The InChIKey is AGALEALVSIBKSN-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-19-29(20(2)38-34-19)24-17-27-30(33-18-24)25-9-8-23(28(36)10-13-32)16-26(25)35(27)31(21-6-4-3-5-7-21)22-11-14-37-15-12-22/h3-9,16-18,22,31H,10-12,14-15H2,1-2H3/t31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.59 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118196475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).