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

C22H17N3O5 — CID 23629633

IUPACmethyl (1R,12S)-10-(5-hydroxy-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(O)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C22H17N3O5/c1-30-21(29)16-6-13-19(24-16)17(27)7-18-22(13)8-11(22)9-25(18)20(28)15-5-10-4-12(26)2-3-14(10)23-15/h2-7,11,23-24,26H,8-9H2,1H3/t11-,22-/m1/s1
InChIKeyQBISCWUTOJEVIO-RKFFSXRUSA-N
MW403.39 g/mol
LogP2.48
Rot. Bonds2

About methyl (1R,12S)-10-(5-hydroxy-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-hydroxy-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 23629633) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl (1R,12S)-10-(5-hydroxy-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-hydroxy-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 CID23629633
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Namemethyl (1R,12S)-10-(5-hydroxy-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(O)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C22H17N3O5/c1-30-21(29)16-6-13-19(24-16)17(27)7-18-22(13)8-11(22)9-25(18)20(28)15-5-10-4-12(26)2-3-14(10)23-15/h2-7,11,23-24,26H,8-9H2,1H3/t11-,22-/m1/s1
InChIKeyQBISCWUTOJEVIO-RKFFSXRUSA-N
XLogP2.48
TPSA115.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (1R,12S)-10-(5-hydroxy-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-hydroxy-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-hydroxy-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 23629633) is methyl (1R,12S)-10-(5-hydroxy-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-hydroxy-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-hydroxy-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(O)ccc4[nH]3)C[C@H]3C[C@]123.
What is the InChIKey of methyl (1R,12S)-10-(5-hydroxy-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 QBISCWUTOJEVIO-RKFFSXRUSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-30-21(29)16-6-13-19(24-16)17(27)7-18-22(13)8-11(22)9-25(18)20(28)15-5-10-4-12(26)2-3-14(10)23-15/h2-7,11,23-24,26H,8-9H2,1H3/t11-,22-/m1/s1.
What are the key properties of methyl (1R,12S)-10-(5-hydroxy-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-hydroxy-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 403.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-(5-hydroxy-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 23629633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).