methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate

C28H27N5O3 — CID 118196643

IUPACmethyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4cnnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27N5O3/c1-32-25(17-30-31-32)21-15-24-26(29-16-21)22-9-8-20(28(34)35-2)14-23(22)33(24)27(18-6-4-3-5-7-18)19-10-12-36-13-11-19/h3-9,14-17,19,27H,10-13H2,1-2H3/t27-/m1/s1
InChIKeyLHCDXLGYRRDFEU-HHHXNRCGSA-N
MW481.56 g/mol
LogP4.79
Rot. Bonds5

About methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate

methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate (PubChem CID 118196643) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
PubChem CID118196643
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Namemethyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4cnnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27N5O3/c1-32-25(17-30-31-32)21-15-24-26(29-16-21)22-9-8-20(28(34)35-2)14-23(22)33(24)27(18-6-4-3-5-7-18)19-10-12-36-13-11-19/h3-9,14-17,19,27H,10-13H2,1-2H3/t27-/m1/s1
InChIKeyLHCDXLGYRRDFEU-HHHXNRCGSA-N
XLogP4.79
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate with MolForge

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Related Compounds

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-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 121412184
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 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate
CID 155183260
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 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
CID 122688435
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 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
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
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
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
methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-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 152548099

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The IUPAC name of methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate (CID 118196643) is methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate.
What is the SMILES notation for methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The canonical SMILES for methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3ncc(-c4cnnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The InChIKey is LHCDXLGYRRDFEU-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-32-25(17-30-31-32)21-15-24-26(29-16-21)22-9-8-20(28(34)35-2)14-23(22)33(24)27(18-6-4-3-5-7-18)19-10-12-36-13-11-19/h3-9,14-17,19,27H,10-13H2,1-2H3/t27-/m1/s1.
What are the key properties of methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 118196643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).