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

C30H32FN5O — CID 118197415

IUPAC3-(3,5-dimethyltriazol-4-yl)-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)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32FN5O/c1-19-28(35(4)34-33-19)22-16-26-27(32-18-22)24-11-10-23(30(2,3)31)17-25(24)36(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29H,12-15H2,1-4H3
InChIKeyQCAQBRSGBXADFF-UHFFFAOYSA-N
MW497.62 g/mol
LogP6.51
Rot. Bonds5

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

3-(3,5-dimethyltriazol-4-yl)-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118197415) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-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)-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118197415
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-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)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32FN5O/c1-19-28(35(4)34-33-19)22-16-26-27(32-18-22)24-11-10-23(30(2,3)31)17-25(24)36(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29H,12-15H2,1-4H3
InChIKeyQCAQBRSGBXADFF-UHFFFAOYSA-N
XLogP6.51
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.51
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)-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)-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118197415) is 3-(3,5-dimethyltriazol-4-yl)-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)-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)-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)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is QCAQBRSGBXADFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O/c1-19-28(35(4)34-33-19)22-16-26-27(32-18-22)24-11-10-23(30(2,3)31)17-25(24)36(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29H,12-15H2,1-4H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 497.62 g/mol, XLogP of 6.51, 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)-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118197415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).