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

C31H27FN2O2 — CID 139422927

IUPAC(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone
SMILESO=C(c1c[nH]c2cc(OCc3ccccc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C31H27FN2O2/c32-25-13-11-22(12-14-25)17-18-33-30(24-9-5-2-6-10-24)31(35)28-20-34-29-19-26(15-16-27(28)29)36-21-23-7-3-1-4-8-23/h1-16,19-20,30,33-34H,17-18,21H2/t30-/m0/s1
InChIKeyZNXYZQDUGFGSAC-PMERELPUSA-N
MW478.57 g/mol
LogP6.64
Rot. Bonds10

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

(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone (PubChem CID 139422927) has the molecular formula C31H27FN2O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone
PubChem CID139422927
Molecular FormulaC31H27FN2O2
Molecular Weight478.57 g/mol
Exact Mass478.21
IUPAC Name(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone
SMILESO=C(c1c[nH]c2cc(OCc3ccccc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C31H27FN2O2/c32-25-13-11-22(12-14-25)17-18-33-30(24-9-5-2-6-10-24)31(35)28-20-34-29-19-26(15-16-27(28)29)36-21-23-7-3-1-4-8-23/h1-16,19-20,30,33-34H,17-18,21H2/t30-/m0/s1
InChIKeyZNXYZQDUGFGSAC-PMERELPUSA-N
XLogP6.64
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
CID 139422939
4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 139422932
3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139422982
3-[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139423180
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
CID 160969332
2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139423125
3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
CID 139422992
1-(1H-indol-3-yl)-2-phenyl-2-(2-pyridin-3-ylethylamino)ethanone
CID 139422871
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(2H-triazol-4-yl)phenyl]ethylamino]ethanone
CID 139422935
methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 139416223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone?
The IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone (CID 139422927) is (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone?
The canonical SMILES for (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone is O=C(c1c[nH]c2cc(OCc3ccccc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone?
The InChIKey is ZNXYZQDUGFGSAC-PMERELPUSA-N. The full InChI is InChI=1S/C31H27FN2O2/c32-25-13-11-22(12-14-25)17-18-33-30(24-9-5-2-6-10-24)31(35)28-20-34-29-19-26(15-16-27(28)29)36-21-23-7-3-1-4-8-23/h1-16,19-20,30,33-34H,17-18,21H2/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone?
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone has a molecular weight of 478.57 g/mol, XLogP of 6.64, 10 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-phenylmethoxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 139422927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).