8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate

C46H42N4O4 — CID 122179601

IUPAC8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C46H42N4O4/c51-45(39-27-37-35-21-11-13-23-41(35)49(43(37)29-47-39)31-33-17-7-5-8-18-33)53-25-15-3-1-2-4-16-26-54-46(52)40-28-38-36-22-12-14-24-42(36)50(44(38)30-48-40)32-34-19-9-6-10-20-34/h5-14,17-24,27-30H,1-4,15-16,25-26,31-32H2
InChIKeyCIGIZLFPKUQZJC-UHFFFAOYSA-N
MW714.87 g/mol
LogP10.14
Rot. Bonds15

About 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate

8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 122179601) has the molecular formula C46H42N4O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
PubChem CID122179601
Molecular FormulaC46H42N4O4
Molecular Weight714.87 g/mol
Exact Mass714.32
IUPAC Name8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C46H42N4O4/c51-45(39-27-37-35-21-11-13-23-41(35)49(43(37)29-47-39)31-33-17-7-5-8-18-33)53-25-15-3-1-2-4-16-26-54-46(52)40-28-38-36-22-12-14-24-42(36)50(44(38)30-48-40)32-34-19-9-6-10-20-34/h5-14,17-24,27-30H,1-4,15-16,25-26,31-32H2
InChIKeyCIGIZLFPKUQZJC-UHFFFAOYSA-N
XLogP10.14
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (CID 122179601) is 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is O=C(OCCCCCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1.
What is the InChIKey of 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CIGIZLFPKUQZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O4/c51-45(39-27-37-35-21-11-13-23-41(35)49(43(37)29-47-39)31-33-17-7-5-8-18-33)53-25-15-3-1-2-4-16-26-54-46(52)40-28-38-36-22-12-14-24-42(36)50(44(38)30-48-40)32-34-19-9-6-10-20-34/h5-14,17-24,27-30H,1-4,15-16,25-26,31-32H2.
What are the key properties of 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 714.87 g/mol, XLogP of 10.14, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122179601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).