3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole

C30H29F2N5O — CID 118196580

IUPAC3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole
SMILESC=C(C)c1c(F)cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F
InChIInChI=1S/C30H29F2N5O/c1-17(2)25-23(31)15-22-27-24(14-21(16-33-27)28-18(3)34-35-36(28)4)37(30(22)26(25)32)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-16,20,29H,1,10-13H2,2-4H3
InChIKeyVIZFTLIQRFLYGN-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.62
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole (PubChem CID 118196580) has the molecular formula C30H29F2N5O and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole
PubChem CID118196580
Molecular FormulaC30H29F2N5O
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole
SMILESC=C(C)c1c(F)cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F
InChIInChI=1S/C30H29F2N5O/c1-17(2)25-23(31)15-22-27-24(14-21(16-33-27)28-18(3)34-35-36(28)4)37(30(22)26(25)32)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-16,20,29H,1,10-13H2,2-4H3
InChIKeyVIZFTLIQRFLYGN-UHFFFAOYSA-N
XLogP6.62
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole (CID 118196580) is 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole is C=C(C)c1c(F)cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1F.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole?
The InChIKey is VIZFTLIQRFLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O/c1-17(2)25-23(31)15-22-27-24(14-21(16-33-27)28-18(3)34-35-36(28)4)37(30(22)26(25)32)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-16,20,29H,1,10-13H2,2-4H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole has a molecular weight of 513.59 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole is sourced from PubChem (CID 118196580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).