1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine

C24H21F2N3O3S — CID 11547282

IUPAC1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine
SMILESCOCCNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H21F2N3O3S/c1-32-9-8-27-19-6-7-20-22(13-19)28(14-16-10-17(25)12-18(26)11-16)15-24(20)33-23-5-3-2-4-21(23)29(30)31/h2-7,10-13,15,27H,8-9,14H2,1H3
InChIKeyBHXJZJBFHFJSJP-UHFFFAOYSA-N
MW469.51 g/mol
LogP6.09
Rot. Bonds9

About 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine

1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine (PubChem CID 11547282) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine
PubChem CID11547282
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine
SMILESCOCCNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H21F2N3O3S/c1-32-9-8-27-19-6-7-20-22(13-19)28(14-16-10-17(25)12-18(26)11-16)15-24(20)33-23-5-3-2-4-21(23)29(30)31/h2-7,10-13,15,27H,8-9,14H2,1H3
InChIKeyBHXJZJBFHFJSJP-UHFFFAOYSA-N
XLogP6.09
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine (CID 11547282) is 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine is COCCNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine?
The InChIKey is BHXJZJBFHFJSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-32-9-8-27-19-6-7-20-22(13-19)28(14-16-10-17(25)12-18(26)11-16)15-24(20)33-23-5-3-2-4-21(23)29(30)31/h2-7,10-13,15,27H,8-9,14H2,1H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine?
1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine has a molecular weight of 469.51 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine is sourced from PubChem (CID 11547282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).