7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate

C49H48N4O4 — CID 122179604

IUPAC7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCCCCOC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1
InChIInChI=1S/C49H48N4O4/c54-48(42-32-40-38-24-10-12-26-44(38)52(46(40)34-50-42)28-16-22-36-18-6-4-7-19-36)56-30-14-2-1-3-15-31-57-49(55)43-33-41-39-25-11-13-27-45(39)53(47(41)35-51-43)29-17-23-37-20-8-5-9-21-37/h4-13,18-21,24-27,32-35H,1-3,14-17,22-23,28-31H2
InChIKeyVNJFVDVHTMTNFX-UHFFFAOYSA-N
MW756.95 g/mol
LogP10.92
Rot. Bonds18

About 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate

7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate (PubChem CID 122179604) has the molecular formula C49H48N4O4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
PubChem CID122179604
Molecular FormulaC49H48N4O4
Molecular Weight756.95 g/mol
Exact Mass756.37
IUPAC Name7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCCCCCOC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1
InChIInChI=1S/C49H48N4O4/c54-48(42-32-40-38-24-10-12-26-44(38)52(46(40)34-50-42)28-16-22-36-18-6-4-7-19-36)56-30-14-2-1-3-15-31-57-49(55)43-33-41-39-25-11-13-27-45(39)53(47(41)35-51-43)29-17-23-37-20-8-5-9-21-37/h4-13,18-21,24-27,32-35H,1-3,14-17,22-23,28-31H2
InChIKeyVNJFVDVHTMTNFX-UHFFFAOYSA-N
XLogP10.92
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 510.92
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 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate (CID 122179604) is 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate is O=C(OCCCCCCCOC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1.
What is the InChIKey of 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VNJFVDVHTMTNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N4O4/c54-48(42-32-40-38-24-10-12-26-44(38)52(46(40)34-50-42)28-16-22-36-18-6-4-7-19-36)56-30-14-2-1-3-15-31-57-49(55)43-33-41-39-25-11-13-27-45(39)53(47(41)35-51-43)29-17-23-37-20-8-5-9-21-37/h4-13,18-21,24-27,32-35H,1-3,14-17,22-23,28-31H2.
What are the key properties of 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate?
7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 756.95 g/mol, XLogP of 10.92, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122179604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).