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

C28H29N5O — CID 134485953

IUPAC7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1cnc2c3ccc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H29N5O/c1-18-15-25-26(29-17-18)23-10-9-22(27-19(2)30-31-32(27)3)16-24(23)33(25)28(20-7-5-4-6-8-20)21-11-13-34-14-12-21/h4-10,15-17,21,28H,11-14H2,1-3H3/t28-/m1/s1
InChIKeyLKCDWYJDOHCQLH-MUUNZHRXSA-N
MW451.57 g/mol
LogP5.62
Rot. Bonds4

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

7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 134485953) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID134485953
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1cnc2c3ccc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H29N5O/c1-18-15-25-26(29-17-18)23-10-9-22(27-19(2)30-31-32(27)3)16-24(23)33(25)28(20-7-5-4-6-8-20)21-11-13-34-14-12-21/h4-10,15-17,21,28H,11-14H2,1-3H3/t28-/m1/s1
InChIKeyLKCDWYJDOHCQLH-MUUNZHRXSA-N
XLogP5.62
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 134485953) is 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1cnc2c3ccc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is LKCDWYJDOHCQLH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29N5O/c1-18-15-25-26(29-17-18)23-10-9-22(27-19(2)30-31-32(27)3)16-24(23)33(25)28(20-7-5-4-6-8-20)21-11-13-34-14-12-21/h4-10,15-17,21,28H,11-14H2,1-3H3/t28-/m1/s1.
What are the key properties of 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 451.57 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyltriazol-4-yl)-3-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 134485953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).