7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole

C30H26BrN5O — CID 155811882

IUPAC7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OCc4cn(-c5ccc(Br)cc5)nn4)cc3n(CCCc3ccccc3)c12
InChIInChI=1S/C30H26BrN5O/c1-21-30-28(15-16-32-21)27-14-13-26(18-29(27)35(30)17-5-8-22-6-3-2-4-7-22)37-20-24-19-36(34-33-24)25-11-9-23(31)10-12-25/h2-4,6-7,9-16,18-19H,5,8,17,20H2,1H3
InChIKeyYKYGAWPFXLCCLJ-UHFFFAOYSA-N
MW552.48 g/mol
LogP7.05
Rot. Bonds8

About 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole

7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole (PubChem CID 155811882) has the molecular formula C30H26BrN5O and a molecular weight of 552.48 g/mol. Its IUPAC name is 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole
PubChem CID155811882
Molecular FormulaC30H26BrN5O
Molecular Weight552.48 g/mol
Exact Mass551.13
IUPAC Name7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OCc4cn(-c5ccc(Br)cc5)nn4)cc3n(CCCc3ccccc3)c12
InChIInChI=1S/C30H26BrN5O/c1-21-30-28(15-16-32-21)27-14-13-26(18-29(27)35(30)17-5-8-22-6-3-2-4-7-22)37-20-24-19-36(34-33-24)25-11-9-23(31)10-12-25/h2-4,6-7,9-16,18-19H,5,8,17,20H2,1H3
InChIKeyYKYGAWPFXLCCLJ-UHFFFAOYSA-N
XLogP7.05
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The IUPAC name of 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole (CID 155811882) is 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole.
What is the SMILES notation for 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The canonical SMILES for 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole is Cc1nccc2c3ccc(OCc4cn(-c5ccc(Br)cc5)nn4)cc3n(CCCc3ccccc3)c12.
What is the InChIKey of 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The InChIKey is YKYGAWPFXLCCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN5O/c1-21-30-28(15-16-32-21)27-14-13-26(18-29(27)35(30)17-5-8-22-6-3-2-4-7-22)37-20-24-19-36(34-33-24)25-11-9-23(31)10-12-25/h2-4,6-7,9-16,18-19H,5,8,17,20H2,1H3.
What are the key properties of 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole?
7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole has a molecular weight of 552.48 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole is sourced from PubChem (CID 155811882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).