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

C23H19F2N3O3S — CID 11633884

IUPAC2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
SMILESO=[N+]([O-])c1ccccc1Sc1cn(Cc2cc(F)cc(F)c2)c2cc(NCCO)ccc12
InChIInChI=1S/C23H19F2N3O3S/c24-16-9-15(10-17(25)11-16)13-27-14-23(32-22-4-2-1-3-20(22)28(30)31)19-6-5-18(12-21(19)27)26-7-8-29/h1-6,9-12,14,26,29H,7-8,13H2
InChIKeyMQWIOFLGUYHMNX-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.43
Rot. Bonds8

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

2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol (PubChem CID 11633884) has the molecular formula C23H19F2N3O3S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
PubChem CID11633884
Molecular FormulaC23H19F2N3O3S
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC Name2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
SMILESO=[N+]([O-])c1ccccc1Sc1cn(Cc2cc(F)cc(F)c2)c2cc(NCCO)ccc12
InChIInChI=1S/C23H19F2N3O3S/c24-16-9-15(10-17(25)11-16)13-27-14-23(32-22-4-2-1-3-20(22)28(30)31)19-6-5-18(12-21(19)27)26-7-8-29/h1-6,9-12,14,26,29H,7-8,13H2
InChIKeyMQWIOFLGUYHMNX-UHFFFAOYSA-N
XLogP5.43
TPSA80.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
CID 154195424
1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
CID 172755973
[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
CID 66842148
N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide
CID 89066687
N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
CID 58659109
3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole
CID 66776007
tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate
CID 66842448
1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one
CID 58192962
tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
CID 66842172
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol
CID 159884503
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol?
The IUPAC name of 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol (CID 11633884) is 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol?
The canonical SMILES for 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol is O=[N+]([O-])c1ccccc1Sc1cn(Cc2cc(F)cc(F)c2)c2cc(NCCO)ccc12.
What is the InChIKey of 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol?
The InChIKey is MQWIOFLGUYHMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S/c24-16-9-15(10-17(25)11-16)13-27-14-23(32-22-4-2-1-3-20(22)28(30)31)19-6-5-18(12-21(19)27)26-7-8-29/h1-6,9-12,14,26,29H,7-8,13H2.
What are the key properties of 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol?
2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol has a molecular weight of 455.49 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol is sourced from PubChem (CID 11633884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).