6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole

C28H20ClN3O — CID 134483524

IUPAC6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1c(-c3cccc(OCc4nccc5ccccc45)c3)cc(Cl)cc12
InChIInChI=1S/C28H20ClN3O/c1-17-27-23(10-12-30-17)25-15-20(29)14-24(28(25)32-27)19-6-4-7-21(13-19)33-16-26-22-8-3-2-5-18(22)9-11-31-26/h2-15,32H,16H2,1H3
InChIKeyYBPAFIXIIOFNRI-UHFFFAOYSA-N
MW449.94 g/mol
LogP7.47
Rot. Bonds4

About 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole

6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole (PubChem CID 134483524) has the molecular formula C28H20ClN3O and a molecular weight of 449.94 g/mol. Its IUPAC name is 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole
PubChem CID134483524
Molecular FormulaC28H20ClN3O
Molecular Weight449.94 g/mol
Exact Mass449.13
IUPAC Name6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1c(-c3cccc(OCc4nccc5ccccc45)c3)cc(Cl)cc12
InChIInChI=1S/C28H20ClN3O/c1-17-27-23(10-12-30-17)25-15-20(29)14-24(28(25)32-27)19-6-4-7-21(13-19)33-16-26-22-8-3-2-5-18(22)9-11-31-26/h2-15,32H,16H2,1H3
InChIKeyYBPAFIXIIOFNRI-UHFFFAOYSA-N
XLogP7.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole with MolForge

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Related Compounds

6-chloro-1-methyl-8-(4-methylphenyl)-9H-pyrido[3,4-b]indole
CID 134483619
6-chloro-1-ethyl-8-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole
CID 134483403
6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole
CID 134483324
6-chloro-1-methyl-8-[3-methyl-4-(oxolan-3-yloxy)phenyl]-9H-pyrido[3,4-b]indole
CID 134483570
1-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]isoquinoline
CID 20597834
1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
CID 175032072
6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid
CID 139921722
2-[(3-chlorophenoxy)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine
CID 63722819
4-[3-[(3-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66914046
5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144192
4-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914378
3-(3-phenylmethoxyphenyl)-2-propan-2-ylpyridine
CID 71204410

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole (CID 134483524) is 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1c(-c3cccc(OCc4nccc5ccccc45)c3)cc(Cl)cc12.
What is the InChIKey of 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole?
The InChIKey is YBPAFIXIIOFNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O/c1-17-27-23(10-12-30-17)25-15-20(29)14-24(28(25)32-27)19-6-4-7-21(13-19)33-16-26-22-8-3-2-5-18(22)9-11-31-26/h2-15,32H,16H2,1H3.
What are the key properties of 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole?
6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole has a molecular weight of 449.94 g/mol, XLogP of 7.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[3-(isoquinolin-1-ylmethoxy)phenyl]-1-methyl-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 134483524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).