benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate

C34H27N5O4 — CID 67816278

IUPACbenzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
SMILESO=C(NC1N=C(c2ccccc2)c2cccc3c2N(CCN3C(=O)OCc2ccccc2)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C34H27N5O4/c40-32(27-20-24-14-7-8-16-26(24)35-27)37-31-33(41)39-19-18-38(34(42)43-21-22-10-3-1-4-11-22)28-17-9-15-25(30(28)39)29(36-31)23-12-5-2-6-13-23/h1-17,20,31,35H,18-19,21H2,(H,37,40)
InChIKeyJFOHYYUEFWHOOV-UHFFFAOYSA-N
MW569.62 g/mol
LogP5.26
Rot. Bonds5

About benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate

benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate (PubChem CID 67816278) has the molecular formula C34H27N5O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate.

Molecular Properties

Compound Namebenzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
PubChem CID67816278
Molecular FormulaC34H27N5O4
Molecular Weight569.62 g/mol
Exact Mass569.21
IUPAC Namebenzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
SMILESO=C(NC1N=C(c2ccccc2)c2cccc3c2N(CCN3C(=O)OCc2ccccc2)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C34H27N5O4/c40-32(27-20-24-14-7-8-16-26(24)35-27)37-31-33(41)39-19-18-38(34(42)43-21-22-10-3-1-4-11-22)28-17-9-15-25(30(28)39)29(36-31)23-12-5-2-6-13-23/h1-17,20,31,35H,18-19,21H2,(H,37,40)
InChIKeyJFOHYYUEFWHOOV-UHFFFAOYSA-N
XLogP5.26
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate?
The IUPAC name of benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate (CID 67816278) is benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate.
What is the SMILES notation for benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate?
The canonical SMILES for benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate is O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CCN3C(=O)OCc2ccccc2)C1=O)c1cc2ccccc2[nH]1.
What is the InChIKey of benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate?
The InChIKey is JFOHYYUEFWHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O4/c40-32(27-20-24-14-7-8-16-26(24)35-27)37-31-33(41)39-19-18-38(34(42)43-21-22-10-3-1-4-11-22)28-17-9-15-25(30(28)39)29(36-31)23-12-5-2-6-13-23/h1-17,20,31,35H,18-19,21H2,(H,37,40).
What are the key properties of benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate?
benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate has a molecular weight of 569.62 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate is sourced from PubChem (CID 67816278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).