3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C30H31F2N5O — CID 118196482

IUPAC3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31F2N5O/c1-18-27(36(4)35-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)32)25(31)29(22)37(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28H,12-15H2,1-4H3/t28-/m1/s1
InChIKeyGJZWKEUQNSJYFM-MUUNZHRXSA-N
MW515.61 g/mol
LogP6.65
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118196482) has the molecular formula C30H31F2N5O and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118196482
Molecular FormulaC30H31F2N5O
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31F2N5O/c1-18-27(36(4)35-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)32)25(31)29(22)37(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28H,12-15H2,1-4H3/t28-/m1/s1
InChIKeyGJZWKEUQNSJYFM-MUUNZHRXSA-N
XLogP6.65
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118196482) is 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is GJZWKEUQNSJYFM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31F2N5O/c1-18-27(36(4)35-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)32)25(31)29(22)37(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28H,12-15H2,1-4H3/t28-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 515.61 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118196482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).