5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C43H34F2N4O4 — CID 171342645

IUPAC5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3F)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3F)c2cn1
InChIInChI=1S/C43H34F2N4O4/c44-34-16-6-2-12-28(34)26-48-38-18-8-4-14-30(38)32-22-36(46-24-40(32)48)42(50)52-20-10-1-11-21-53-43(51)37-23-33-31-15-5-9-19-39(31)49(41(33)25-47-37)27-29-13-3-7-17-35(29)45/h2-9,12-19,22-25H,1,10-11,20-21,26-27H2
InChIKeyLGGNCMOXXOUYDW-UHFFFAOYSA-N
MW708.76 g/mol
LogP9.25
Rot. Bonds12

About 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 171342645) has the molecular formula C43H34F2N4O4 and a molecular weight of 708.76 g/mol. Its IUPAC name is 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID171342645
Molecular FormulaC43H34F2N4O4
Molecular Weight708.76 g/mol
Exact Mass708.25
IUPAC Name5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3F)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3F)c2cn1
InChIInChI=1S/C43H34F2N4O4/c44-34-16-6-2-12-28(34)26-48-38-18-8-4-14-30(38)32-22-36(46-24-40(32)48)42(50)52-20-10-1-11-21-53-43(51)37-23-33-31-15-5-9-19-39(31)49(41(33)25-47-37)27-29-13-3-7-17-35(29)45/h2-9,12-19,22-25H,1,10-11,20-21,26-27H2
InChIKeyLGGNCMOXXOUYDW-UHFFFAOYSA-N
XLogP9.25
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 59.25
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 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 171342645) is 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is O=C(OCCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3F)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3F)c2cn1.
What is the InChIKey of 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LGGNCMOXXOUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F2N4O4/c44-34-16-6-2-12-28(34)26-48-38-18-8-4-14-30(38)32-22-36(46-24-40(32)48)42(50)52-20-10-1-11-21-53-43(51)37-23-33-31-15-5-9-19-39(31)49(41(33)25-47-37)27-29-13-3-7-17-35(29)45/h2-9,12-19,22-25H,1,10-11,20-21,26-27H2.
What are the key properties of 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 708.76 g/mol, XLogP of 9.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 171342645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).