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

C23H19N3O4 — CID 46888203

IUPACmethyl (1R,12S)-10-(5-methyl-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)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C23H19N3O4/c1-11-3-4-15-12(5-11)6-16(24-15)21(28)26-10-13-9-23(13)14-7-17(22(29)30-2)25-20(14)18(27)8-19(23)26/h3-8,13,24-25H,9-10H2,1-2H3/t13-,23-/m1/s1
InChIKeyYZPAGPXWCLBKBA-JCQPUDPBSA-N
MW401.42 g/mol
LogP3.08
Rot. Bonds2

About methyl (1R,12S)-10-(5-methyl-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-methyl-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 46888203) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl (1R,12S)-10-(5-methyl-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-methyl-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 CID46888203
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Namemethyl (1R,12S)-10-(5-methyl-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)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C23H19N3O4/c1-11-3-4-15-12(5-11)6-16(24-15)21(28)26-10-13-9-23(13)14-7-17(22(29)30-2)25-20(14)18(27)8-19(23)26/h3-8,13,24-25H,9-10H2,1-2H3/t13-,23-/m1/s1
InChIKeyYZPAGPXWCLBKBA-JCQPUDPBSA-N
XLogP3.08
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1R,12S)-10-(5-methyl-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-methyl-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-methyl-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 46888203) is methyl (1R,12S)-10-(5-methyl-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-methyl-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-methyl-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)ccc4[nH]3)C[C@H]3C[C@]123.
What is the InChIKey of methyl (1R,12S)-10-(5-methyl-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 YZPAGPXWCLBKBA-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-11-3-4-15-12(5-11)6-16(24-15)21(28)26-10-13-9-23(13)14-7-17(22(29)30-2)25-20(14)18(27)8-19(23)26/h3-8,13,24-25H,9-10H2,1-2H3/t13-,23-/m1/s1.
What are the key properties of methyl (1R,12S)-10-(5-methyl-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-methyl-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 401.42 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-(5-methyl-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 46888203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).