(3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone

C28H25F3N2O2 — CID 11612664

IUPAC(3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)C2)c1
InChIInChI=1S/C28H25F3N2O2/c1-35-23-6-4-5-20(15-23)27(34)32-14-13-21(17-32)25-18-33(26-8-3-2-7-24(25)26)16-19-9-11-22(12-10-19)28(29,30)31/h2-12,15,18,21H,13-14,16-17H2,1H3
InChIKeyDROONHYLFKYHOV-UHFFFAOYSA-N
MW478.51 g/mol
LogP6.35
Rot. Bonds5

About (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone

(3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 11612664) has the molecular formula C28H25F3N2O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID11612664
Molecular FormulaC28H25F3N2O2
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name(3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)C2)c1
InChIInChI=1S/C28H25F3N2O2/c1-35-23-6-4-5-20(15-23)27(34)32-14-13-21(17-32)25-18-33(26-8-3-2-7-24(25)26)16-19-9-11-22(12-10-19)28(29,30)31/h2-12,15,18,21H,13-14,16-17H2,1H3
InChIKeyDROONHYLFKYHOV-UHFFFAOYSA-N
XLogP6.35
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone (CID 11612664) is (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone is COc1cccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)C2)c1.
What is the InChIKey of (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is DROONHYLFKYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O2/c1-35-23-6-4-5-20(15-23)27(34)32-14-13-21(17-32)25-18-33(26-8-3-2-7-24(25)26)16-19-9-11-22(12-10-19)28(29,30)31/h2-12,15,18,21H,13-14,16-17H2,1H3.
What are the key properties of (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone?
(3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 478.51 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11612664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).