1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone

C49H44F6N4O2 — CID 87450934

IUPAC1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc2[nH]1)C(F)(F)F.O=C(c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1)C(F)(F)F
InChIInChI=1S/C28H25F3N2O.C21H19F3N2O/c29-28(30,31)26(34)25-16-22-15-23(11-12-24(22)32-25)27(17-20-7-3-1-4-8-20)13-14-33(19-27)18-21-9-5-2-6-10-21;22-21(23,24)19(27)18-11-15-10-16(6-7-17(15)26-18)20(8-9-25-13-20)12-14-4-2-1-3-5-14/h1-12,15-16,32H,13-14,17-19H2;1-7,10-11,25-26H,8-9,12-13H2
InChIKeyKBBCOBJZIQWYMI-UHFFFAOYSA-N
MW834.91 g/mol
LogP10.69
Rot. Bonds10

About 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone

1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 87450934) has the molecular formula C49H44F6N4O2 and a molecular weight of 834.91 g/mol. Its IUPAC name is 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone
PubChem CID87450934
Molecular FormulaC49H44F6N4O2
Molecular Weight834.91 g/mol
Exact Mass834.34
IUPAC Name1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc2[nH]1)C(F)(F)F.O=C(c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1)C(F)(F)F
InChIInChI=1S/C28H25F3N2O.C21H19F3N2O/c29-28(30,31)26(34)25-16-22-15-23(11-12-24(22)32-25)27(17-20-7-3-1-4-8-20)13-14-33(19-27)18-21-9-5-2-6-10-21;22-21(23,24)19(27)18-11-15-10-16(6-7-17(15)26-18)20(8-9-25-13-20)12-14-4-2-1-3-5-14/h1-12,15-16,32H,13-14,17-19H2;1-7,10-11,25-26H,8-9,12-13H2
InChIKeyKBBCOBJZIQWYMI-UHFFFAOYSA-N
XLogP10.69
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.91
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone (CID 87450934) is 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone is O=C(c1cc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc2[nH]1)C(F)(F)F.O=C(c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1)C(F)(F)F.
What is the InChIKey of 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is KBBCOBJZIQWYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O.C21H19F3N2O/c29-28(30,31)26(34)25-16-22-15-23(11-12-24(22)32-25)27(17-20-7-3-1-4-8-20)13-14-33(19-27)18-21-9-5-2-6-10-21;22-21(23,24)19(27)18-11-15-10-16(6-7-17(15)26-18)20(8-9-25-13-20)12-14-4-2-1-3-5-14/h1-12,15-16,32H,13-14,17-19H2;1-7,10-11,25-26H,8-9,12-13H2.
What are the key properties of 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone?
1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 834.91 g/mol, XLogP of 10.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone;1-[5-(1,3-dibenzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87450934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).