2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol

C25H29ClF3N5O — CID 134485951

IUPAC2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCCC(CCC(F)(F)F)n1c2cc(C(C)(C)O)cnc2c2c(Cl)cc(-c3c(C)nnn3C)cc21
InChIInChI=1S/C25H29ClF3N5O/c1-6-7-17(8-9-25(27,28)29)34-19-11-15(23-14(2)31-32-33(23)5)10-18(26)21(19)22-20(34)12-16(13-30-22)24(3,4)35/h10-13,17,35H,6-9H2,1-5H3
InChIKeyCXUVZDGVONPLLV-UHFFFAOYSA-N
MW507.99 g/mol
LogP6.86
Rot. Bonds7

About 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 134485951) has the molecular formula C25H29ClF3N5O and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID134485951
Molecular FormulaC25H29ClF3N5O
Molecular Weight507.99 g/mol
Exact Mass507.20
IUPAC Name2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCCC(CCC(F)(F)F)n1c2cc(C(C)(C)O)cnc2c2c(Cl)cc(-c3c(C)nnn3C)cc21
InChIInChI=1S/C25H29ClF3N5O/c1-6-7-17(8-9-25(27,28)29)34-19-11-15(23-14(2)31-32-33(23)5)10-18(26)21(19)22-20(34)12-16(13-30-22)24(3,4)35/h10-13,17,35H,6-9H2,1-5H3
InChIKeyCXUVZDGVONPLLV-UHFFFAOYSA-N
XLogP6.86
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.99
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 134485951) is 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol is CCCC(CCC(F)(F)F)n1c2cc(C(C)(C)O)cnc2c2c(Cl)cc(-c3c(C)nnn3C)cc21.
What is the InChIKey of 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is CXUVZDGVONPLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O/c1-6-7-17(8-9-25(27,28)29)34-19-11-15(23-14(2)31-32-33(23)5)10-18(26)21(19)22-20(34)12-16(13-30-22)24(3,4)35/h10-13,17,35H,6-9H2,1-5H3.
What are the key properties of 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 507.99 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1-trifluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 134485951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).