methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

C23H16N4O4 — CID 46888110

IUPACmethyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(C#N)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C23H16N4O4/c1-31-22(30)17-6-14-20(26-17)18(28)7-19-23(14)8-13(23)10-27(19)21(29)16-5-12-4-11(9-24)2-3-15(12)25-16/h2-7,13,25-26H,8,10H2,1H3/t13-,23-/m1/s1
InChIKeyZPYZFGVVHSFRIF-JCQPUDPBSA-N
MW412.41 g/mol
LogP2.65
Rot. Bonds2

About methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (PubChem CID 46888110) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
PubChem CID46888110
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC Namemethyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(C#N)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C23H16N4O4/c1-31-22(30)17-6-14-20(26-17)18(28)7-19-23(14)8-13(23)10-27(19)21(29)16-5-12-4-11(9-24)2-3-15(12)25-16/h2-7,13,25-26H,8,10H2,1H3/t13-,23-/m1/s1
InChIKeyZPYZFGVVHSFRIF-JCQPUDPBSA-N
XLogP2.65
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The IUPAC name of methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (CID 46888110) is methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate.
What is the SMILES notation for methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The canonical SMILES for methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate is COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(C#N)ccc4[nH]3)C[C@H]3C[C@]123.
What is the InChIKey of methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The InChIKey is ZPYZFGVVHSFRIF-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H16N4O4/c1-31-22(30)17-6-14-20(26-17)18(28)7-19-23(14)8-13(23)10-27(19)21(29)16-5-12-4-11(9-24)2-3-15(12)25-16/h2-7,13,25-26H,8,10H2,1H3/t13-,23-/m1/s1.
What are the key properties of methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-(5-cyano-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate is sourced from PubChem (CID 46888110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).