benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate

C26H20N2O2 — CID 11639750

IUPACbenzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C26H20N2O2/c29-26(30-18-20-11-5-2-6-12-20)23-15-22-21-13-7-8-14-24(21)28(25(22)16-27-23)17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChIKeyBSZUHTHXADPDMZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.59
Rot. Bonds5

About benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate

benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 11639750) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
PubChem CID11639750
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Namebenzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C26H20N2O2/c29-26(30-18-20-11-5-2-6-12-20)23-15-22-21-13-7-8-14-24(21)28(25(22)16-27-23)17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChIKeyBSZUHTHXADPDMZ-UHFFFAOYSA-N
XLogP5.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (CID 11639750) is benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is O=C(OCc1ccccc1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1.
What is the InChIKey of benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BSZUHTHXADPDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2/c29-26(30-18-20-11-5-2-6-12-20)23-15-22-21-13-7-8-14-24(21)28(25(22)16-27-23)17-19-9-3-1-4-10-19/h1-16H,17-18H2.
What are the key properties of benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11639750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).