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

C22H16N4O6 — CID 46888262

IUPACmethyl (1R,12S)-10-(5-nitro-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([N+](=O)[O-])ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C22H16N4O6/c1-32-21(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(30)31)2-3-14(10)23-15/h2-7,11,23-24H,8-9H2,1H3/t11-,22-/m1/s1
InChIKeyNJJYQRVLRFJPMA-RKFFSXRUSA-N
MW432.39 g/mol
LogP2.68
Rot. Bonds3

About methyl (1R,12S)-10-(5-nitro-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-nitro-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 46888262) has the molecular formula C22H16N4O6 and a molecular weight of 432.39 g/mol. Its IUPAC name is methyl (1R,12S)-10-(5-nitro-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-nitro-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 CID46888262
Molecular FormulaC22H16N4O6
Molecular Weight432.39 g/mol
Exact Mass432.11
IUPAC Namemethyl (1R,12S)-10-(5-nitro-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([N+](=O)[O-])ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C22H16N4O6/c1-32-21(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(30)31)2-3-14(10)23-15/h2-7,11,23-24H,8-9H2,1H3/t11-,22-/m1/s1
InChIKeyNJJYQRVLRFJPMA-RKFFSXRUSA-N
XLogP2.68
TPSA138.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1R,12S)-10-(5-nitro-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-nitro-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-nitro-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 46888262) is methyl (1R,12S)-10-(5-nitro-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-nitro-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-nitro-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([N+](=O)[O-])ccc4[nH]3)C[C@H]3C[C@]123.
What is the InChIKey of methyl (1R,12S)-10-(5-nitro-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 NJJYQRVLRFJPMA-RKFFSXRUSA-N. The full InChI is InChI=1S/C22H16N4O6/c1-32-21(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(30)31)2-3-14(10)23-15/h2-7,11,23-24H,8-9H2,1H3/t11-,22-/m1/s1.
What are the key properties of methyl (1R,12S)-10-(5-nitro-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-nitro-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 432.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-(5-nitro-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 46888262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).