2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

C26H24F3N3O2 — CID 42610013

IUPAC2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-c2cc3ccccc3n2C)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C26H24F3N3O2/c1-17(22-12-11-21(15-30-22)34-16-26(27,28)29)31-25(33)13-18-7-9-19(10-8-18)24-14-20-5-3-4-6-23(20)32(24)2/h3-12,14-15,17H,13,16H2,1-2H3,(H,31,33)/t17-/m1/s1
InChIKeyPTVFVLBKOAACFU-QGZVFWFLSA-N
MW467.49 g/mol
LogP5.60
Rot. Bonds7

About 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (PubChem CID 42610013) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
PubChem CID42610013
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-c2cc3ccccc3n2C)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C26H24F3N3O2/c1-17(22-12-11-21(15-30-22)34-16-26(27,28)29)31-25(33)13-18-7-9-19(10-8-18)24-14-20-5-3-4-6-23(20)32(24)2/h3-12,14-15,17H,13,16H2,1-2H3,(H,31,33)/t17-/m1/s1
InChIKeyPTVFVLBKOAACFU-QGZVFWFLSA-N
XLogP5.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (CID 42610013) is 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc(-c2cc3ccccc3n2C)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The InChIKey is PTVFVLBKOAACFU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-17(22-12-11-21(15-30-22)34-16-26(27,28)29)31-25(33)13-18-7-9-19(10-8-18)24-14-20-5-3-4-6-23(20)32(24)2/h3-12,14-15,17H,13,16H2,1-2H3,(H,31,33)/t17-/m1/s1.
What are the key properties of 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide has a molecular weight of 467.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 42610013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).