3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole

C18H12F6N2O2 — CID 146169161

IUPAC3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole
SMILESO=[N+]([O-])C[C@](c1ccc(C(F)(F)F)cc1)(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H12F6N2O2/c19-17(20,21)12-7-5-11(6-8-12)16(10-26(27)28,18(22,23)24)14-9-25-15-4-2-1-3-13(14)15/h1-9,25H,10H2/t16-/m0/s1
InChIKeyWKZVEPQERHRHCB-INIZCTEOSA-N
MW402.29 g/mol
LogP5.31
Rot. Bonds4

About 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole

3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole (PubChem CID 146169161) has the molecular formula C18H12F6N2O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole.

Molecular Properties

Compound Name3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole
PubChem CID146169161
Molecular FormulaC18H12F6N2O2
Molecular Weight402.29 g/mol
Exact Mass402.08
IUPAC Name3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole
SMILESO=[N+]([O-])C[C@](c1ccc(C(F)(F)F)cc1)(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H12F6N2O2/c19-17(20,21)12-7-5-11(6-8-12)16(10-26(27)28,18(22,23)24)14-9-25-15-4-2-1-3-13(14)15/h1-9,25H,10H2/t16-/m0/s1
InChIKeyWKZVEPQERHRHCB-INIZCTEOSA-N
XLogP5.31
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-nitro-2-phenylpropan-2-yl)-1H-indole
CID 102227073
ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate
CID 102231763
3-(1,1-difluoropropyl)-1H-indole
CID 116841267
2,2-difluoro-2-(1H-indol-3-yl)ethanol
CID 116841147
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanol
CID 42624729
methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
CID 122214202
(2S)-3-amino-1,1,1-trifluoro-2-(1H-indol-3-yl)propan-2-ol
CID 51922084
5-methyl-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897889
2-fluoro-2-(1H-indol-3-yl)propan-1-amine
CID 83853895
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1H-indole
CID 24874145
5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897891
6-chloro-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897884

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole?
The IUPAC name of 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole (CID 146169161) is 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole.
What is the SMILES notation for 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole?
The canonical SMILES for 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole is O=[N+]([O-])C[C@](c1ccc(C(F)(F)F)cc1)(c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole?
The InChIKey is WKZVEPQERHRHCB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12F6N2O2/c19-17(20,21)12-7-5-11(6-8-12)16(10-26(27)28,18(22,23)24)14-9-25-15-4-2-1-3-13(14)15/h1-9,25H,10H2/t16-/m0/s1.
What are the key properties of 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole?
3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole has a molecular weight of 402.29 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole is sourced from PubChem (CID 146169161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).