ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate

C30H21F12NO4 — CID 18185189

IUPACethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(OC)cc2n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H21F12NO4/c1-3-46-26(44)23-8-17-9-25(47-14-16-6-20(29(37,38)39)11-21(7-16)30(40,41)42)24(45-2)12-22(17)43(23)13-15-4-18(27(31,32)33)10-19(5-15)28(34,35)36/h4-12H,3,13-14H2,1-2H3
InChIKeyFLBVDCJCWZMSBD-UHFFFAOYSA-N
MW687.48 g/mol
LogP9.53
Rot. Bonds8

About ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate

ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate (PubChem CID 18185189) has the molecular formula C30H21F12NO4 and a molecular weight of 687.48 g/mol. Its IUPAC name is ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate
PubChem CID18185189
Molecular FormulaC30H21F12NO4
Molecular Weight687.48 g/mol
Exact Mass687.13
IUPAC Nameethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(OC)cc2n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H21F12NO4/c1-3-46-26(44)23-8-17-9-25(47-14-16-6-20(29(37,38)39)11-21(7-16)30(40,41)42)24(45-2)12-22(17)43(23)13-15-4-18(27(31,32)33)10-19(5-15)28(34,35)36/h4-12H,3,13-14H2,1-2H3
InChIKeyFLBVDCJCWZMSBD-UHFFFAOYSA-N
XLogP9.53
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.48
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate?
The IUPAC name of ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate (CID 18185189) is ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate?
The canonical SMILES for ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate is CCOC(=O)c1cc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(OC)cc2n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate?
The InChIKey is FLBVDCJCWZMSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F12NO4/c1-3-46-26(44)23-8-17-9-25(47-14-16-6-20(29(37,38)39)11-21(7-16)30(40,41)42)24(45-2)12-22(17)43(23)13-15-4-18(27(31,32)33)10-19(5-15)28(34,35)36/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate?
ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate has a molecular weight of 687.48 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-methoxyindole-2-carboxylate is sourced from PubChem (CID 18185189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).