1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide

C28H27BrN2O — CID 46907529

IUPAC1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
SMILESBr.Cc1nccc2c3ccc(OCc4ccccc4)cc3n(CCCc3ccccc3)c12
InChIInChI=1S/C28H26N2O.BrH/c1-21-28-26(16-17-29-21)25-15-14-24(31-20-23-11-6-3-7-12-23)19-27(25)30(28)18-8-13-22-9-4-2-5-10-22;/h2-7,9-12,14-17,19H,8,13,18,20H2,1H3;1H
InChIKeyABXLARMTZVPAJZ-UHFFFAOYSA-N
MW487.44 g/mol
LogP7.29
Rot. Bonds7

About 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide

1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide (PubChem CID 46907529) has the molecular formula C28H27BrN2O and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide.

Molecular Properties

Compound Name1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
PubChem CID46907529
Molecular FormulaC28H27BrN2O
Molecular Weight487.44 g/mol
Exact Mass486.13
IUPAC Name1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
SMILESBr.Cc1nccc2c3ccc(OCc4ccccc4)cc3n(CCCc3ccccc3)c12
InChIInChI=1S/C28H26N2O.BrH/c1-21-28-26(16-17-29-21)25-15-14-24(31-20-23-11-6-3-7-12-23)19-27(25)30(28)18-8-13-22-9-4-2-5-10-22;/h2-7,9-12,14-17,19H,8,13,18,20H2,1H3;1H
InChIKeyABXLARMTZVPAJZ-UHFFFAOYSA-N
XLogP7.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 46703779
1-methyl-9-(3-phenylpropyl)-7-propan-2-yloxypyrido[3,4-b]indole;hydrochloride
CID 46704401
1-methyl-7-(3-methylbut-2-enoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 71575583
7-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 155811882
2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 171343692
7-methoxy-9-[6-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539519
7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539520
7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 75070824
2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 71575484
1-methyl-9-[8-(1-methylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539374
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
CID 54767051
7-methoxy-1-methyl-9-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrido[3,4-b]indole;hydrochloride
CID 86298492

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide?
The IUPAC name of 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide (CID 46907529) is 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide.
What is the SMILES notation for 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide?
The canonical SMILES for 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide is Br.Cc1nccc2c3ccc(OCc4ccccc4)cc3n(CCCc3ccccc3)c12.
What is the InChIKey of 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide?
The InChIKey is ABXLARMTZVPAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O.BrH/c1-21-28-26(16-17-29-21)25-15-14-24(31-20-23-11-6-3-7-12-23)19-27(25)30(28)18-8-13-22-9-4-2-5-10-22;/h2-7,9-12,14-17,19H,8,13,18,20H2,1H3;1H.
What are the key properties of 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide?
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide has a molecular weight of 487.44 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide is sourced from PubChem (CID 46907529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).