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

C42H34N4O4 — CID 122179600

IUPAC4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C42H34N4O4/c47-41(35-23-33-31-17-7-9-19-37(31)45(39(33)25-43-35)27-29-13-3-1-4-14-29)49-21-11-12-22-50-42(48)36-24-34-32-18-8-10-20-38(32)46(40(34)26-44-36)28-30-15-5-2-6-16-30/h1-10,13-20,23-26H,11-12,21-22,27-28H2
InChIKeyZAVVHOFHQUMHPN-UHFFFAOYSA-N
MW658.76 g/mol
LogP8.58
Rot. Bonds11

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

4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 122179600) has the molecular formula C42H34N4O4 and a molecular weight of 658.76 g/mol. Its IUPAC name is 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
PubChem CID122179600
Molecular FormulaC42H34N4O4
Molecular Weight658.76 g/mol
Exact Mass658.26
IUPAC Name4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C42H34N4O4/c47-41(35-23-33-31-17-7-9-19-37(31)45(39(33)25-43-35)27-29-13-3-1-4-14-29)49-21-11-12-22-50-42(48)36-24-34-32-18-8-10-20-38(32)46(40(34)26-44-36)28-30-15-5-2-6-16-30/h1-10,13-20,23-26H,11-12,21-22,27-28H2
InChIKeyZAVVHOFHQUMHPN-UHFFFAOYSA-N
XLogP8.58
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 58.58
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 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (CID 122179600) is 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is O=C(OCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1.
What is the InChIKey of 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ZAVVHOFHQUMHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O4/c47-41(35-23-33-31-17-7-9-19-37(31)45(39(33)25-43-35)27-29-13-3-1-4-14-29)49-21-11-12-22-50-42(48)36-24-34-32-18-8-10-20-38(32)46(40(34)26-44-36)28-30-15-5-2-6-16-30/h1-10,13-20,23-26H,11-12,21-22,27-28H2.
What are the key properties of 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 658.76 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122179600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).