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

C25H23N3O7 — CID 45269353

IUPACmethyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O
InChIInChI=1S/C25H23N3O7/c1-32-17-6-11-5-14(26-19(11)21(34-3)20(17)33-2)23(30)28-10-12-9-25(12)18(28)8-16(29)13-7-15(24(31)35-4)27-22(13)25/h5-8,12,26-27H,9-10H2,1-4H3/t12-,25+/m1/s1
InChIKeyMVIUBEZRTHTONM-YDBLSZJJSA-N
MW477.47 g/mol
LogP2.80
Rot. Bonds5

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

methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate (PubChem CID 45269353) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
PubChem CID45269353
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Namemethyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O
InChIInChI=1S/C25H23N3O7/c1-32-17-6-11-5-14(26-19(11)21(34-3)20(17)33-2)23(30)28-10-12-9-25(12)18(28)8-16(29)13-7-15(24(31)35-4)27-22(13)25/h5-8,12,26-27H,9-10H2,1-4H3/t12-,25+/m1/s1
InChIKeyMVIUBEZRTHTONM-YDBLSZJJSA-N
XLogP2.80
TPSA122.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[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)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate?
The IUPAC name of methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate (CID 45269353) is methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate.
What is the SMILES notation for methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate?
The canonical SMILES for methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate is COC(=O)c1cc2c([nH]1)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O.
What is the InChIKey of methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate?
The InChIKey is MVIUBEZRTHTONM-YDBLSZJJSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-32-17-6-11-5-14(26-19(11)21(34-3)20(17)33-2)23(30)28-10-12-9-25(12)18(28)8-16(29)13-7-15(24(31)35-4)27-22(13)25/h5-8,12,26-27H,9-10H2,1-4H3/t12-,25+/m1/s1.
What are the key properties of methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate?
methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate is sourced from PubChem (CID 45269353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).