ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C33H28F3NO4 — CID 59066161

IUPACethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)c2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H28F3NO4/c1-3-40-32(38)31-30(24-12-14-26(39-2)15-13-24)28-19-27(41-21-22-8-5-4-6-9-22)16-17-29(28)37(31)20-23-10-7-11-25(18-23)33(34,35)36/h4-19H,3,20-21H2,1-2H3
InChIKeyBXNBNKLTTADPOC-UHFFFAOYSA-N
MW559.58 g/mol
LogP8.14
Rot. Bonds9

About ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 59066161) has the molecular formula C33H28F3NO4 and a molecular weight of 559.58 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID59066161
Molecular FormulaC33H28F3NO4
Molecular Weight559.58 g/mol
Exact Mass559.20
IUPAC Nameethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)c2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H28F3NO4/c1-3-40-32(38)31-30(24-12-14-26(39-2)15-13-24)28-19-27(41-21-22-8-5-4-6-9-22)16-17-29(28)37(31)20-23-10-7-11-25(18-23)33(34,35)36/h4-19H,3,20-21H2,1-2H3
InChIKeyBXNBNKLTTADPOC-UHFFFAOYSA-N
XLogP8.14
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
5-(benzyloxy)-N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 10907552
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
(5-(1-isopropylpiperidin-4-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl)(morpholino)methanone
CID 11503379
Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate
CID 95721
[4-[2-[7-(2-Methoxycarbonyl-5-phenylmethoxyindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 9831523
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183687
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,5-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183689
3-{[(4-Ethoxyphenyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226872

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 59066161) is ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)c2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is BXNBNKLTTADPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NO4/c1-3-40-32(38)31-30(24-12-14-26(39-2)15-13-24)28-19-27(41-21-22-8-5-4-6-9-22)16-17-29(28)37(31)20-23-10-7-11-25(18-23)33(34,35)36/h4-19H,3,20-21H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 559.58 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-5-phenylmethoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 59066161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).