ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate

C52H34F6N2O4 — CID 142752127

IUPACethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)n(-c2c(-c3ccc(C(F)(F)F)cc3)c3cccc4c(C(=O)OCC)c5c6ccccc6c(-c6ccc(C(F)(F)F)cc6)c2n5c34)c2ccccc12
InChIInChI=1S/C52H34F6N2O4/c1-3-63-49(61)42-36-17-10-11-20-39(36)59(44(42)31-13-6-5-7-14-31)47-41(30-23-27-33(28-24-30)52(56,57)58)37-18-12-19-38-43(50(62)64-4-2)46-35-16-9-8-15-34(35)40(48(47)60(46)45(37)38)29-21-25-32(26-22-29)51(53,54)55/h5-28H,3-4H2,1-2H3
InChIKeyHGBCOWHRMGZPMV-UHFFFAOYSA-N
MW864.84 g/mol
LogP14.17
Rot. Bonds8

About ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate

ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate (PubChem CID 142752127) has the molecular formula C52H34F6N2O4 and a molecular weight of 864.84 g/mol. Its IUPAC name is ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate.

Molecular Properties

Compound Nameethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate
PubChem CID142752127
Molecular FormulaC52H34F6N2O4
Molecular Weight864.84 g/mol
Exact Mass864.24
IUPAC Nameethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)n(-c2c(-c3ccc(C(F)(F)F)cc3)c3cccc4c(C(=O)OCC)c5c6ccccc6c(-c6ccc(C(F)(F)F)cc6)c2n5c34)c2ccccc12
InChIInChI=1S/C52H34F6N2O4/c1-3-63-49(61)42-36-17-10-11-20-39(36)59(44(42)31-13-6-5-7-14-31)47-41(30-23-27-33(28-24-30)52(56,57)58)37-18-12-19-38-43(50(62)64-4-2)46-35-16-9-8-15-34(35)40(48(47)60(46)45(37)38)29-21-25-32(26-22-29)51(53,54)55/h5-28H,3-4H2,1-2H3
InChIKeyHGBCOWHRMGZPMV-UHFFFAOYSA-N
XLogP14.17
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.84
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate?
The IUPAC name of ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate (CID 142752127) is ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate.
What is the SMILES notation for ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate?
The canonical SMILES for ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate is CCOC(=O)c1c(-c2ccccc2)n(-c2c(-c3ccc(C(F)(F)F)cc3)c3cccc4c(C(=O)OCC)c5c6ccccc6c(-c6ccc(C(F)(F)F)cc6)c2n5c34)c2ccccc12.
What is the InChIKey of ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate?
The InChIKey is HGBCOWHRMGZPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34F6N2O4/c1-3-63-49(61)42-36-17-10-11-20-39(36)59(44(42)31-13-6-5-7-14-31)47-41(30-23-27-33(28-24-30)52(56,57)58)37-18-12-19-38-43(50(62)64-4-2)46-35-16-9-8-15-34(35)40(48(47)60(46)45(37)38)29-21-25-32(26-22-29)51(53,54)55/h5-28H,3-4H2,1-2H3.
What are the key properties of ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate?
ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate has a molecular weight of 864.84 g/mol, XLogP of 14.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(3-ethoxycarbonyl-2-phenylindol-1-yl)-8,11-bis[4-(trifluoromethyl)phenyl]-18-azapentacyclo[14.2.1.02,7.09,18.012,17]nonadeca-1(19),2,4,6,8,10,12(17),13,15-nonaene-19-carboxylate is sourced from PubChem (CID 142752127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).