7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole

C36H42N4O2 — CID 71539377

IUPAC7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole
SMILESCCCCOc1ccc2c3ccnc(C)c3n(CCCCn3c4cc(OCCCC)ccc4c4ccnc(C)c43)c2c1
InChIInChI=1S/C36H42N4O2/c1-5-7-21-41-27-11-13-29-31-15-17-37-25(3)35(31)39(33(29)23-27)19-9-10-20-40-34-24-28(42-22-8-6-2)12-14-30(34)32-16-18-38-26(4)36(32)40/h11-18,23-24H,5-10,19-22H2,1-4H3
InChIKeyVGCSGNHXHJWTQG-UHFFFAOYSA-N
MW562.76 g/mol
LogP9.15
Rot. Bonds13

About 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole

7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole (PubChem CID 71539377) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole
PubChem CID71539377
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole
SMILESCCCCOc1ccc2c3ccnc(C)c3n(CCCCn3c4cc(OCCCC)ccc4c4ccnc(C)c43)c2c1
InChIInChI=1S/C36H42N4O2/c1-5-7-21-41-27-11-13-29-31-15-17-37-25(3)35(31)39(33(29)23-27)19-9-10-20-40-34-24-28(42-22-8-6-2)12-14-30(34)32-16-18-38-26(4)36(32)40/h11-18,23-24H,5-10,19-22H2,1-4H3
InChIKeyVGCSGNHXHJWTQG-UHFFFAOYSA-N
XLogP9.15
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole (CID 71539377) is 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole is CCCCOc1ccc2c3ccnc(C)c3n(CCCCn3c4cc(OCCCC)ccc4c4ccnc(C)c43)c2c1.
What is the InChIKey of 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is VGCSGNHXHJWTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-5-7-21-41-27-11-13-29-31-15-17-37-25(3)35(31)39(33(29)23-27)19-9-10-20-40-34-24-28(42-22-8-6-2)12-14-30(34)32-16-18-38-26(4)36(32)40/h11-18,23-24H,5-10,19-22H2,1-4H3.
What are the key properties of 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole?
7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 562.76 g/mol, XLogP of 9.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 71539377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).