7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C27H25ClFN5O2 — CID 118196689

IUPAC7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCOc1nnn(C)c1-c1cnc2c3ccc(Cl)c(F)c3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C27H25ClFN5O2/c1-33-25(27(35-2)31-32-33)18-14-21-23(30-15-18)19-8-9-20(28)22(29)26(19)34(21)24(16-6-4-3-5-7-16)17-10-12-36-13-11-17/h3-9,14-15,17,24H,10-13H2,1-2H3
InChIKeyBVTBPRHXSKXAGG-UHFFFAOYSA-N
MW505.98 g/mol
LogP5.80
Rot. Bonds5

About 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118196689) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118196689
Molecular FormulaC27H25ClFN5O2
Molecular Weight505.98 g/mol
Exact Mass505.17
IUPAC Name7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCOc1nnn(C)c1-c1cnc2c3ccc(Cl)c(F)c3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C27H25ClFN5O2/c1-33-25(27(35-2)31-32-33)18-14-21-23(30-15-18)19-8-9-20(28)22(29)26(19)34(21)24(16-6-4-3-5-7-16)17-10-12-36-13-11-17/h3-9,14-15,17,24H,10-13H2,1-2H3
InChIKeyBVTBPRHXSKXAGG-UHFFFAOYSA-N
XLogP5.80
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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US9725449, Example 22
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US9725449, Example 280
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118196689) is 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is COc1nnn(C)c1-c1cnc2c3ccc(Cl)c(F)c3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is BVTBPRHXSKXAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c1-33-25(27(35-2)31-32-33)18-14-21-23(30-15-18)19-8-9-20(28)22(29)26(19)34(21)24(16-6-4-3-5-7-16)17-10-12-36-13-11-17/h3-9,14-15,17,24H,10-13H2,1-2H3.
What are the key properties of 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 505.98 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118196689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).