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

C30H31N5O — CID 118196499

IUPAC3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole
SMILESC=C(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31N5O/c1-19(2)23-10-11-25-26(16-23)35(30(21-8-6-5-7-9-21)22-12-14-36-15-13-22)27-17-24(18-31-28(25)27)29-20(3)32-33-34(29)4/h5-11,16-18,22,30H,1,12-15H2,2-4H3/t30-/m1/s1
InChIKeyXTRPWCRBQBBIKV-SSEXGKCCSA-N
MW477.61 g/mol
LogP6.34
Rot. Bonds5

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

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole (PubChem CID 118196499) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole
PubChem CID118196499
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole
SMILESC=C(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31N5O/c1-19(2)23-10-11-25-26(16-23)35(30(21-8-6-5-7-9-21)22-12-14-36-15-13-22)27-17-24(18-31-28(25)27)29-20(3)32-33-34(29)4/h5-11,16-18,22,30H,1,12-15H2,2-4H3/t30-/m1/s1
InChIKeyXTRPWCRBQBBIKV-SSEXGKCCSA-N
XLogP6.34
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.34
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)-5-[(S)-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)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole (CID 118196499) is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-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)-5-[(S)-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)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole is C=C(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole?
The InChIKey is XTRPWCRBQBBIKV-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H31N5O/c1-19(2)23-10-11-25-26(16-23)35(30(21-8-6-5-7-9-21)22-12-14-36-15-13-22)27-17-24(18-31-28(25)27)29-20(3)32-33-34(29)4/h5-11,16-18,22,30H,1,12-15H2,2-4H3/t30-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole has a molecular weight of 477.61 g/mol, XLogP of 6.34, 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)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indole is sourced from PubChem (CID 118196499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).