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

C30H31F2N5O2 — CID 118196599

IUPAC2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)cc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H31F2N5O2/c1-17-28(36(4)35-34-17)19-13-26-27(33-16-19)23-7-5-20(30(2,3)38)14-25(23)37(26)29(18-9-11-39-12-10-18)22-8-6-21(31)15-24(22)32/h5-8,13-16,18,29,38H,9-12H2,1-4H3
InChIKeyREOJCOAQIYHZCT-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.82
Rot. Bonds5

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

2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196599) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118196599
Molecular FormulaC30H31F2N5O2
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)cc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H31F2N5O2/c1-17-28(36(4)35-34-17)19-13-26-27(33-16-19)23-7-5-20(30(2,3)38)14-25(23)37(26)29(18-9-11-39-12-10-18)22-8-6-21(31)15-24(22)32/h5-8,13-16,18,29,38H,9-12H2,1-4H3
InChIKeyREOJCOAQIYHZCT-UHFFFAOYSA-N
XLogP5.82
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196599) is 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccc(F)cc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is REOJCOAQIYHZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-17-28(36(4)35-34-17)19-13-26-27(33-16-19)23-7-5-20(30(2,3)38)14-25(23)37(26)29(18-9-11-39-12-10-18)22-8-6-21(31)15-24(22)32/h5-8,13-16,18,29,38H,9-12H2,1-4H3.
What are the key properties of 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 531.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).