1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol

C19H17F3N2O3S — CID 11538789

IUPAC1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol
SMILESCC(O)(CSCc1ccccc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C19H17F3N2O3S/c1-18(25,11-28-10-12-5-3-2-4-6-12)17-8-13-7-16(24(26)27)14(19(20,21)22)9-15(13)23-17/h2-9,23,25H,10-11H2,1H3
InChIKeyNOKATNJICCKDFM-UHFFFAOYSA-N
MW410.42 g/mol
LogP5.24
Rot. Bonds6

About 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol

1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol (PubChem CID 11538789) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol
PubChem CID11538789
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol
SMILESCC(O)(CSCc1ccccc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C19H17F3N2O3S/c1-18(25,11-28-10-12-5-3-2-4-6-12)17-8-13-7-16(24(26)27)14(19(20,21)22)9-15(13)23-17/h2-9,23,25H,10-11H2,1H3
InChIKeyNOKATNJICCKDFM-UHFFFAOYSA-N
XLogP5.24
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol?
The IUPAC name of 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol (CID 11538789) is 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol.
What is the SMILES notation for 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol?
The canonical SMILES for 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol is CC(O)(CSCc1ccccc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol?
The InChIKey is NOKATNJICCKDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-18(25,11-28-10-12-5-3-2-4-6-12)17-8-13-7-16(24(26)27)14(19(20,21)22)9-15(13)23-17/h2-9,23,25H,10-11H2,1H3.
What are the key properties of 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol?
1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol has a molecular weight of 410.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol is sourced from PubChem (CID 11538789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).