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

C31H33N5O2 — CID 118201234

IUPAC[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol
SMILESC=C(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1CO
InChIInChI=1S/C31H33N5O2/c1-19(2)24-10-11-25-28-27(16-23(17-32-28)29-20(3)33-34-35(29)4)36(31(25)26(24)18-37)30(21-8-6-5-7-9-21)22-12-14-38-15-13-22/h5-11,16-17,22,30,37H,1,12-15,18H2,2-4H3
InChIKeyAZFJNMMAPWFCDH-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.83
Rot. Bonds6

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

[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol (PubChem CID 118201234) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol.

Molecular Properties

Compound Name[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol
PubChem CID118201234
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol
SMILESC=C(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1CO
InChIInChI=1S/C31H33N5O2/c1-19(2)24-10-11-25-28-27(16-23(17-32-28)29-20(3)33-34-35(29)4)36(31(25)26(24)18-37)30(21-8-6-5-7-9-21)22-12-14-38-15-13-22/h5-11,16-17,22,30,37H,1,12-15,18H2,2-4H3
InChIKeyAZFJNMMAPWFCDH-UHFFFAOYSA-N
XLogP5.83
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol?
The IUPAC name of [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol (CID 118201234) is [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol.
What is the SMILES notation for [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol?
The canonical SMILES for [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol is C=C(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1CO.
What is the InChIKey of [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol?
The InChIKey is AZFJNMMAPWFCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-19(2)24-10-11-25-28-27(16-23(17-32-28)29-20(3)33-34-35(29)4)36(31(25)26(24)18-37)30(21-8-6-5-7-9-21)22-12-14-38-15-13-22/h5-11,16-17,22,30,37H,1,12-15,18H2,2-4H3.
What are the key properties of [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol?
[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol has a molecular weight of 507.64 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol is sourced from PubChem (CID 118201234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).