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

C30H22N6O5 — CID 155565985

IUPACmethyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
SMILESCOC(=O)c1nc2c([nH]1)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O
InChIInChI=1S/C30H22N6O5/c1-41-29(40)26-34-24-22(37)11-23-30(25(24)35-26)12-16(30)13-36(23)28(39)21-10-15-8-17(6-7-19(15)33-21)31-27(38)20-9-14-4-2-3-5-18(14)32-20/h2-11,16,32-33H,12-13H2,1H3,(H,31,38)(H,34,35)/t16-,30+/m1/s1
InChIKeyQMKQWPVSOOZDGB-JTBPQFFMSA-N
MW546.54 g/mol
LogP3.91
Rot. Bonds4

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

methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate (PubChem CID 155565985) has the molecular formula C30H22N6O5 and a molecular weight of 546.54 g/mol. Its IUPAC name is methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
PubChem CID155565985
Molecular FormulaC30H22N6O5
Molecular Weight546.54 g/mol
Exact Mass546.17
IUPAC Namemethyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
SMILESCOC(=O)c1nc2c([nH]1)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O
InChIInChI=1S/C30H22N6O5/c1-41-29(40)26-34-24-22(37)11-23-30(25(24)35-26)12-16(30)13-36(23)28(39)21-10-15-8-17(6-7-19(15)33-21)31-27(38)20-9-14-4-2-3-5-18(14)32-20/h2-11,16,32-33H,12-13H2,1H3,(H,31,38)(H,34,35)/t16-,30+/m1/s1
InChIKeyQMKQWPVSOOZDGB-JTBPQFFMSA-N
XLogP3.91
TPSA153.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate?
The IUPAC name of methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate (CID 155565985) is methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate.
What is the SMILES notation for methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate?
The canonical SMILES for methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate is COC(=O)c1nc2c([nH]1)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O.
What is the InChIKey of methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate?
The InChIKey is QMKQWPVSOOZDGB-JTBPQFFMSA-N. The full InChI is InChI=1S/C30H22N6O5/c1-41-29(40)26-34-24-22(37)11-23-30(25(24)35-26)12-16(30)13-36(23)28(39)21-10-15-8-17(6-7-19(15)33-21)31-27(38)20-9-14-4-2-3-5-18(14)32-20/h2-11,16,32-33H,12-13H2,1H3,(H,31,38)(H,34,35)/t16-,30+/m1/s1.
What are the key properties of methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate?
methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate has a molecular weight of 546.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate is sourced from PubChem (CID 155565985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).