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

C24H20N4O5 — CID 46888263

IUPACmethyl (1R,12S)-10-(5-acetamido-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(NC(C)=O)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C24H20N4O5/c1-11(29)25-14-3-4-16-12(5-14)6-17(26-16)22(31)28-10-13-9-24(13)15-7-18(23(32)33-2)27-21(15)19(30)8-20(24)28/h3-8,13,26-27H,9-10H2,1-2H3,(H,25,29)/t13-,24-/m1/s1
InChIKeyRVYZUKSKKVIKRS-YEBMWUKDSA-N
MW444.45 g/mol
LogP2.73
Rot. Bonds3

About methyl (1R,12S)-10-(5-acetamido-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-acetamido-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 46888263) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl (1R,12S)-10-(5-acetamido-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-acetamido-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 CID46888263
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Namemethyl (1R,12S)-10-(5-acetamido-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(NC(C)=O)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C24H20N4O5/c1-11(29)25-14-3-4-16-12(5-14)6-17(26-16)22(31)28-10-13-9-24(13)15-7-18(23(32)33-2)27-21(15)19(30)8-20(24)28/h3-8,13,26-27H,9-10H2,1-2H3,(H,25,29)/t13-,24-/m1/s1
InChIKeyRVYZUKSKKVIKRS-YEBMWUKDSA-N
XLogP2.73
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (1R,12S)-10-(5-acetamido-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-acetamido-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-acetamido-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 46888263) is methyl (1R,12S)-10-(5-acetamido-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-acetamido-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-acetamido-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(NC(C)=O)ccc4[nH]3)C[C@H]3C[C@]123.
What is the InChIKey of methyl (1R,12S)-10-(5-acetamido-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 RVYZUKSKKVIKRS-YEBMWUKDSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-11(29)25-14-3-4-16-12(5-14)6-17(26-16)22(31)28-10-13-9-24(13)15-7-18(23(32)33-2)27-21(15)19(30)8-20(24)28/h3-8,13,26-27H,9-10H2,1-2H3,(H,25,29)/t13-,24-/m1/s1.
What are the key properties of methyl (1R,12S)-10-(5-acetamido-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-acetamido-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 444.45 g/mol, XLogP of 2.73, 3 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-acetamido-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 46888263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).