ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate

C33H30F3N3O3 — CID 69493673

IUPACethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cn3)c(-c3ccc(OC(C)C)cc3)c2c1CCc1ccncc1
InChIInChI=1S/C33H30F3N3O3/c1-4-41-32(40)31-26(11-5-21-15-17-37-18-16-21)30-28(39-31)14-12-25(27-13-8-23(19-38-27)33(34,35)36)29(30)22-6-9-24(10-7-22)42-20(2)3/h6-10,12-20,39H,4-5,11H2,1-3H3
InChIKeyMTPGBRBLSLIEHW-UHFFFAOYSA-N
MW573.62 g/mol
LogP8.06
Rot. Bonds9

About ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate

ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate (PubChem CID 69493673) has the molecular formula C33H30F3N3O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
PubChem CID69493673
Molecular FormulaC33H30F3N3O3
Molecular Weight573.62 g/mol
Exact Mass573.22
IUPAC Nameethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cn3)c(-c3ccc(OC(C)C)cc3)c2c1CCc1ccncc1
InChIInChI=1S/C33H30F3N3O3/c1-4-41-32(40)31-26(11-5-21-15-17-37-18-16-21)30-28(39-31)14-12-25(27-13-8-23(19-38-27)33(34,35)36)29(30)22-6-9-24(10-7-22)42-20(2)3/h6-10,12-20,39H,4-5,11H2,1-3H3
InChIKeyMTPGBRBLSLIEHW-UHFFFAOYSA-N
XLogP8.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate (CID 69493673) is ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cn3)c(-c3ccc(OC(C)C)cc3)c2c1CCc1ccncc1.
What is the InChIKey of ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The InChIKey is MTPGBRBLSLIEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O3/c1-4-41-32(40)31-26(11-5-21-15-17-37-18-16-21)30-28(39-31)14-12-25(27-13-8-23(19-38-27)33(34,35)36)29(30)22-6-9-24(10-7-22)42-20(2)3/h6-10,12-20,39H,4-5,11H2,1-3H3.
What are the key properties of ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate has a molecular weight of 573.62 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-propan-2-yloxyphenyl)-3-(2-pyridin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 69493673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).