[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine

C22H17F2N3O2S — CID 11654775

IUPAC[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
SMILESNCc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C22H17F2N3O2S/c23-16-7-15(8-17(24)10-16)12-26-13-22(18-6-5-14(11-25)9-20(18)26)30-21-4-2-1-3-19(21)27(28)29/h1-10,13H,11-12,25H2
InChIKeyHCEZQPYIVNEBTN-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.49
Rot. Bonds6

About [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine

[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine (PubChem CID 11654775) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine.

Molecular Properties

Compound Name[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
PubChem CID11654775
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC Name[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
SMILESNCc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C22H17F2N3O2S/c23-16-7-15(8-17(24)10-16)12-26-13-22(18-6-5-14(11-25)9-20(18)26)30-21-4-2-1-3-19(21)27(28)29/h1-10,13H,11-12,25H2
InChIKeyHCEZQPYIVNEBTN-UHFFFAOYSA-N
XLogP5.49
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine?
The IUPAC name of [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine (CID 11654775) is [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine.
What is the SMILES notation for [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine?
The canonical SMILES for [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine is NCc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine?
The InChIKey is HCEZQPYIVNEBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c23-16-7-15(8-17(24)10-16)12-26-13-22(18-6-5-14(11-25)9-20(18)26)30-21-4-2-1-3-19(21)27(28)29/h1-10,13H,11-12,25H2.
What are the key properties of [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine?
[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine has a molecular weight of 425.46 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine is sourced from PubChem (CID 11654775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).