7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole

C42H54N4O2 — CID 71539520

IUPAC7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
SMILESCCCCCCOc1ccc2c3ccnc(C)c3n(CCCCCCn3c4cc(OCCCCCC)ccc4c4ccnc(C)c43)c2c1
InChIInChI=1S/C42H54N4O2/c1-5-7-9-15-27-47-33-17-19-35-37-21-23-43-31(3)41(37)45(39(35)29-33)25-13-11-12-14-26-46-40-30-34(48-28-16-10-8-6-2)18-20-36(40)38-22-24-44-32(4)42(38)46/h17-24,29-30H,5-16,25-28H2,1-4H3
InChIKeyUFDLXUHHKDEABH-UHFFFAOYSA-N
MW646.92 g/mol
LogP11.49
Rot. Bonds19

About 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole

7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole (PubChem CID 71539520) has the molecular formula C42H54N4O2 and a molecular weight of 646.92 g/mol. Its IUPAC name is 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
PubChem CID71539520
Molecular FormulaC42H54N4O2
Molecular Weight646.92 g/mol
Exact Mass646.42
IUPAC Name7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
SMILESCCCCCCOc1ccc2c3ccnc(C)c3n(CCCCCCn3c4cc(OCCCCCC)ccc4c4ccnc(C)c43)c2c1
InChIInChI=1S/C42H54N4O2/c1-5-7-9-15-27-47-33-17-19-35-37-21-23-43-31(3)41(37)45(39(35)29-33)25-13-11-12-14-26-46-40-30-34(48-28-16-10-8-6-2)18-20-36(40)38-22-24-44-32(4)42(38)46/h17-24,29-30H,5-16,25-28H2,1-4H3
InChIKeyUFDLXUHHKDEABH-UHFFFAOYSA-N
XLogP11.49
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole with MolForge

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Related Compounds

7-methoxy-9-[6-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539519
1-methyl-9-(2-methylpropyl)-7-propoxypyrido[3,4-b]indole
CID 174692648
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804
2-dodecoxy-9-dodecylcarbazole
CID 15163810
N-butyl-4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butanamide
CID 155682992
1-methyl-9-[8-(1-methylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539374
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 46703779
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
CID 46907529
4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile
CID 155682962
1-methyl-9-(3-phenylpropyl)-7-propan-2-yloxypyrido[3,4-b]indole;hydrochloride
CID 46704401
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059

Frequently Asked Questions

What is the IUPAC name of 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole (CID 71539520) is 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole is CCCCCCOc1ccc2c3ccnc(C)c3n(CCCCCCn3c4cc(OCCCCCC)ccc4c4ccnc(C)c43)c2c1.
What is the InChIKey of 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is UFDLXUHHKDEABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O2/c1-5-7-9-15-27-47-33-17-19-35-37-21-23-43-31(3)41(37)45(39(35)29-33)25-13-11-12-14-26-46-40-30-34(48-28-16-10-8-6-2)18-20-36(40)38-22-24-44-32(4)42(38)46/h17-24,29-30H,5-16,25-28H2,1-4H3.
What are the key properties of 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole?
7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 646.92 g/mol, XLogP of 11.49, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 71539520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).