2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C30H32FN5O2 — CID 122688442

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
InChIKeyAIWLOFZSVQLGOB-GDLZYMKVSA-N
MW513.62 g/mol
LogP5.68
Rot. Bonds5

About 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 122688442) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID122688442
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
InChIKeyAIWLOFZSVQLGOB-GDLZYMKVSA-N
XLogP5.68
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 122688442) is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1.
What is the InChIKey of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is AIWLOFZSVQLGOB-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 513.62 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 122688442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).