2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H34FN5O2 — CID 155183014

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CC3CCOCC3)c3ccc(F)cc3)c2c1
InChIInChI=1S/C31H34FN5O2/c1-19-30(36(4)35-34-19)22-16-28-29(33-18-22)25-10-7-23(31(2,3)38)17-27(25)37(28)26(15-20-11-13-39-14-12-20)21-5-8-24(32)9-6-21/h5-10,16-18,20,26,38H,11-15H2,1-4H3
InChIKeyPDOHPPBDQGBMFW-UHFFFAOYSA-N
MW527.64 g/mol
LogP6.07
Rot. Bonds6

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 155183014) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID155183014
Molecular FormulaC31H34FN5O2
Molecular Weight527.64 g/mol
Exact Mass527.27
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CC3CCOCC3)c3ccc(F)cc3)c2c1
InChIInChI=1S/C31H34FN5O2/c1-19-30(36(4)35-34-19)22-16-28-29(33-18-22)25-10-7-23(31(2,3)38)17-27(25)37(28)26(15-20-11-13-39-14-12-20)21-5-8-24(32)9-6-21/h5-10,16-18,20,26,38H,11-15H2,1-4H3
InChIKeyPDOHPPBDQGBMFW-UHFFFAOYSA-N
XLogP6.07
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 155183014) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CC3CCOCC3)c3ccc(F)cc3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is PDOHPPBDQGBMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-19-30(36(4)35-34-19)22-16-28-29(33-18-22)25-10-7-23(31(2,3)38)17-27(25)37(28)26(15-20-11-13-39-14-12-20)21-5-8-24(32)9-6-21/h5-10,16-18,20,26,38H,11-15H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 527.64 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 155183014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).