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

C29H29N5O3 — CID 118196442

IUPACmethyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N5O3/c1-18-27(33(2)32-31-18)22-16-25-26(30-17-22)23-10-9-21(29(35)36-3)15-24(23)34(25)28(19-7-5-4-6-8-19)20-11-13-37-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3/t28-/m1/s1
InChIKeyRKFHTZWMHLVDAK-MUUNZHRXSA-N
MW495.58 g/mol
LogP5.10
Rot. Bonds5

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

methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate (PubChem CID 118196442) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
PubChem CID118196442
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Namemethyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N5O3/c1-18-27(33(2)32-31-18)22-16-25-26(30-17-22)23-10-9-21(29(35)36-3)15-24(23)34(25)28(19-7-5-4-6-8-19)20-11-13-37-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3/t28-/m1/s1
InChIKeyRKFHTZWMHLVDAK-MUUNZHRXSA-N
XLogP5.10
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The IUPAC name of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate (CID 118196442) is methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The canonical SMILES for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate is COC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
The InChIKey is RKFHTZWMHLVDAK-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-18-27(33(2)32-31-18)22-16-25-26(30-17-22)23-10-9-21(29(35)36-3)15-24(23)34(25)28(19-7-5-4-6-8-19)20-11-13-37-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3/t28-/m1/s1.
What are the key properties of methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate?
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate is sourced from PubChem (CID 118196442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).