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

C31H23N5O5 — CID 10650207

IUPACmethyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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(=O)c5cc6ccccc6[nH]5)ccc4[nH]3)C[C@@H]3C[C@@]123
InChIInChI=1S/C31H23N5O5/c1-41-30(40)24-11-19-27(35-24)25(37)12-26-31(19)13-17(31)14-36(26)29(39)23-10-16-8-18(6-7-21(16)34-23)32-28(38)22-9-15-4-2-3-5-20(15)33-22/h2-12,17,33-35H,13-14H2,1H3,(H,32,38)/t17-,31-/m0/s1
InChIKeyHIQPQZWYBHWINR-MYGHRHJXSA-N
MW545.56 g/mol
LogP4.51
Rot. Bonds4

About methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 10650207) has the molecular formula C31H23N5O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 CID10650207
Molecular FormulaC31H23N5O5
Molecular Weight545.56 g/mol
Exact Mass545.17
IUPAC Namemethyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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(=O)c5cc6ccccc6[nH]5)ccc4[nH]3)C[C@@H]3C[C@@]123
InChIInChI=1S/C31H23N5O5/c1-41-30(40)24-11-19-27(35-24)25(37)12-26-31(19)13-17(31)14-36(26)29(39)23-10-16-8-18(6-7-21(16)34-23)32-28(38)22-9-15-4-2-3-5-20(15)33-22/h2-12,17,33-35H,13-14H2,1H3,(H,32,38)/t17-,31-/m0/s1
InChIKeyHIQPQZWYBHWINR-MYGHRHJXSA-N
XLogP4.51
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 10650207) is methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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(=O)c5cc6ccccc6[nH]5)ccc4[nH]3)C[C@@H]3C[C@@]123.
What is the InChIKey of methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 HIQPQZWYBHWINR-MYGHRHJXSA-N. The full InChI is InChI=1S/C31H23N5O5/c1-41-30(40)24-11-19-27(35-24)25(37)12-26-31(19)13-17(31)14-36(26)29(39)23-10-16-8-18(6-7-21(16)34-23)32-28(38)22-9-15-4-2-3-5-20(15)33-22/h2-12,17,33-35H,13-14H2,1H3,(H,32,38)/t17-,31-/m0/s1.
What are the key properties of methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 545.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-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 10650207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).