(2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone

C45H46F4N4O2 — CID 159249313

IUPAC(2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESCCn1cc(C2CCN(C(=O)c3ccc(C(F)(F)F)c(F)c3)C2)c2ccccc21.CCn1cc(C2CCN(C(=O)c3cccc(C)c3C)C2)c2ccccc21
InChIInChI=1S/C23H26N2O.C22H20F4N2O/c1-4-24-15-21(20-9-5-6-11-22(20)24)18-12-13-25(14-18)23(26)19-10-7-8-16(2)17(19)3;1-2-27-13-17(16-5-3-4-6-20(16)27)15-9-10-28(12-15)21(29)14-7-8-18(19(23)11-14)22(24,25)26/h5-11,15,18H,4,12-14H2,1-3H3;3-8,11,13,15H,2,9-10,12H2,1H3
InChIKeyKVBWMQXBBJFVDT-UHFFFAOYSA-N
MW750.88 g/mol
LogP10.36
Rot. Bonds6

About (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone

(2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 159249313) has the molecular formula C45H46F4N4O2 and a molecular weight of 750.88 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
PubChem CID159249313
Molecular FormulaC45H46F4N4O2
Molecular Weight750.88 g/mol
Exact Mass750.36
IUPAC Name(2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESCCn1cc(C2CCN(C(=O)c3ccc(C(F)(F)F)c(F)c3)C2)c2ccccc21.CCn1cc(C2CCN(C(=O)c3cccc(C)c3C)C2)c2ccccc21
InChIInChI=1S/C23H26N2O.C22H20F4N2O/c1-4-24-15-21(20-9-5-6-11-22(20)24)18-12-13-25(14-18)23(26)19-10-7-8-16(2)17(19)3;1-2-27-13-17(16-5-3-4-6-20(16)27)15-9-10-28(12-15)21(29)14-7-8-18(19(23)11-14)22(24,25)26/h5-11,15,18H,4,12-14H2,1-3H3;3-8,11,13,15H,2,9-10,12H2,1H3
InChIKeyKVBWMQXBBJFVDT-UHFFFAOYSA-N
XLogP10.36
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

US10723742, Example 230
CID 135339593
US10723742, Example 245
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US10723742, Example 237
CID 135339666
US10723742, Example 231
CID 135339692
US10723742, Example 232
CID 135339804
US10723742, Example 238
CID 135339506
1-[1-[5-[3-(2-Oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]pentyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
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CID 127041718
N-methyl-N-[1-(1-methylindol-3-yl)-5-(naphthalen-1-ylmethylamino)-5-oxopentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 44213535
3,4-bis(1-benzyl-1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dione
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2-[2-[1-(3-Methylbutyl)indol-3-yl]ethyl]isoindole-1,3-dione
CID 49844233
1-[1-[4-[3-(2-Oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 159249313) is (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is CCn1cc(C2CCN(C(=O)c3ccc(C(F)(F)F)c(F)c3)C2)c2ccccc21.CCn1cc(C2CCN(C(=O)c3cccc(C)c3C)C2)c2ccccc21.
What is the InChIKey of (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KVBWMQXBBJFVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O.C22H20F4N2O/c1-4-24-15-21(20-9-5-6-11-22(20)24)18-12-13-25(14-18)23(26)19-10-7-8-16(2)17(19)3;1-2-27-13-17(16-5-3-4-6-20(16)27)15-9-10-28(12-15)21(29)14-7-8-18(19(23)11-14)22(24,25)26/h5-11,15,18H,4,12-14H2,1-3H3;3-8,11,13,15H,2,9-10,12H2,1H3.
What are the key properties of (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
(2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 750.88 g/mol, XLogP of 10.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 159249313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).