1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone

C24H25ClF3N3O — CID 58968395

IUPAC1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCCC(Cc3ccccc3Cl)C2)c2ncccc12)C(F)(F)F
InChIInChI=1S/C24H25ClF3N3O/c25-21-9-2-1-7-18(21)14-17-6-4-11-30(15-17)12-5-13-31-16-20(22(32)24(26,27)28)19-8-3-10-29-23(19)31/h1-3,7-10,16-17H,4-6,11-15H2
InChIKeyUCEVRNIQESQFNL-UHFFFAOYSA-N
MW463.93 g/mol
LogP5.78
Rot. Bonds7

About 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 58968395) has the molecular formula C24H25ClF3N3O and a molecular weight of 463.93 g/mol. Its IUPAC name is 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
PubChem CID58968395
Molecular FormulaC24H25ClF3N3O
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC Name1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCCN2CCCC(Cc3ccccc3Cl)C2)c2ncccc12)C(F)(F)F
InChIInChI=1S/C24H25ClF3N3O/c25-21-9-2-1-7-18(21)14-17-6-4-11-30(15-17)12-5-13-31-16-20(22(32)24(26,27)28)19-8-3-10-29-23(19)31/h1-3,7-10,16-17H,4-6,11-15H2
InChIKeyUCEVRNIQESQFNL-UHFFFAOYSA-N
XLogP5.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone (CID 58968395) is 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2CCCC(Cc3ccccc3Cl)C2)c2ncccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is UCEVRNIQESQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O/c25-21-9-2-1-7-18(21)14-17-6-4-11-30(15-17)12-5-13-31-16-20(22(32)24(26,27)28)19-8-3-10-29-23(19)31/h1-3,7-10,16-17H,4-6,11-15H2.
What are the key properties of 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?
1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 463.93 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58968395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).