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

C28H27N3O7 — CID 10792011

IUPACprop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESC=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O
InChIInChI=1S/C28H27N3O7/c1-6-7-38-27(34)20-13(2)29-23-17(32)10-19-28(21(20)23)11-15(28)12-31(19)26(33)16-8-14-9-18(35-3)24(36-4)25(37-5)22(14)30-16/h6,8-10,15,29-30H,1,7,11-12H2,2-5H3/t15-,28+/m1/s1
InChIKeyDEENMIVXYSAHMU-JMGYQRAPSA-N
MW517.54 g/mol
LogP3.67
Rot. Bonds7

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

prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 10792011) has the molecular formula C28H27N3O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID10792011
Molecular FormulaC28H27N3O7
Molecular Weight517.54 g/mol
Exact Mass517.18
IUPAC Nameprop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESC=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O
InChIInChI=1S/C28H27N3O7/c1-6-7-38-27(34)20-13(2)29-23-17(32)10-19-28(21(20)23)11-15(28)12-31(19)26(33)16-8-14-9-18(35-3)24(36-4)25(37-5)22(14)30-16/h6,8-10,15,29-30H,1,7,11-12H2,2-5H3/t15-,28+/m1/s1
InChIKeyDEENMIVXYSAHMU-JMGYQRAPSA-N
XLogP3.67
TPSA122.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The IUPAC name of prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 10792011) is prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.
What is the SMILES notation for prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The canonical SMILES for prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is C=CCOC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O.
What is the InChIKey of prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is DEENMIVXYSAHMU-JMGYQRAPSA-N. The full InChI is InChI=1S/C28H27N3O7/c1-6-7-38-27(34)20-13(2)29-23-17(32)10-19-28(21(20)23)11-15(28)12-31(19)26(33)16-8-14-9-18(35-3)24(36-4)25(37-5)22(14)30-16/h6,8-10,15,29-30H,1,7,11-12H2,2-5H3/t15-,28+/m1/s1.
What are the key properties of prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 517.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 10792011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).