(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone

C29H24FN3O — CID 139423104

IUPAC(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
SMILESO=C(c1c[nH]c2cc(-c3ccncc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C29H24FN3O/c30-24-9-6-20(7-10-24)12-17-32-28(22-4-2-1-3-5-22)29(34)26-19-33-27-18-23(8-11-25(26)27)21-13-15-31-16-14-21/h1-11,13-16,18-19,28,32-33H,12,17H2/t28-/m0/s1
InChIKeyNUQOMHDFDQAQFW-NDEPHWFRSA-N
MW449.53 g/mol
LogP6.13
Rot. Bonds8

About (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone

(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone (PubChem CID 139423104) has the molecular formula C29H24FN3O and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
PubChem CID139423104
Molecular FormulaC29H24FN3O
Molecular Weight449.53 g/mol
Exact Mass449.19
IUPAC Name(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
SMILESO=C(c1c[nH]c2cc(-c3ccncc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C29H24FN3O/c30-24-9-6-20(7-10-24)12-17-32-28(22-4-2-1-3-5-22)29(34)26-19-33-27-18-23(8-11-25(26)27)21-13-15-31-16-14-21/h1-11,13-16,18-19,28,32-33H,12,17H2/t28-/m0/s1
InChIKeyNUQOMHDFDQAQFW-NDEPHWFRSA-N
XLogP6.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone
CID 139422927
(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 159919528
2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139423125
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
CID 139422939
methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 139416223
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(2H-triazol-4-yl)phenyl]ethylamino]ethanone
CID 139422935
(2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone
CID 158666858
1-(1H-indol-3-yl)-2-phenyl-2-(2-pyridin-3-ylethylamino)ethanone
CID 139422871
(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139422762
N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
CID 160969332
4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 139422932
3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
CID 139422992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone?
The IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone (CID 139423104) is (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone.
What is the SMILES notation for (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone?
The canonical SMILES for (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone is O=C(c1c[nH]c2cc(-c3ccncc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone?
The InChIKey is NUQOMHDFDQAQFW-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24FN3O/c30-24-9-6-20(7-10-24)12-17-32-28(22-4-2-1-3-5-22)29(34)26-19-33-27-18-23(8-11-25(26)27)21-13-15-31-16-14-21/h1-11,13-16,18-19,28,32-33H,12,17H2/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone?
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone has a molecular weight of 449.53 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 139423104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).