[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine

C22H18FN3O2S — CID 66842148

IUPAC[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
SMILESNCc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C22H18FN3O2S/c23-17-5-3-4-16(10-17)13-25-14-22(18-9-8-15(12-24)11-20(18)25)29-21-7-2-1-6-19(21)26(27)28/h1-11,14H,12-13,24H2
InChIKeyBIZLFTRMIJNUAX-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.35
Rot. Bonds6

About [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine

[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine (PubChem CID 66842148) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
PubChem CID66842148
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
SMILESNCc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C22H18FN3O2S/c23-17-5-3-4-16(10-17)13-25-14-22(18-9-8-15(12-24)11-20(18)25)29-21-7-2-1-6-19(21)26(27)28/h1-11,14H,12-13,24H2
InChIKeyBIZLFTRMIJNUAX-UHFFFAOYSA-N
XLogP5.35
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.35
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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Related Compounds

1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
CID 172755973
[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
CID 154195424
2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
CID 11633884
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate
CID 66842448
3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole
CID 66776007
N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
CID 58659109
1-[(3-fluorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]indole
CID 5077989
1-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4141723
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
(1R)-1-[5-fluoro-2-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370307

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine?
The IUPAC name of [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine (CID 66842148) is [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine is NCc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccc(F)c3)c2c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine?
The InChIKey is BIZLFTRMIJNUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-17-5-3-4-16(10-17)13-25-14-22(18-9-8-15(12-24)11-20(18)25)29-21-7-2-1-6-19(21)26(27)28/h1-11,14H,12-13,24H2.
What are the key properties of [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine?
[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine has a molecular weight of 407.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine is sourced from PubChem (CID 66842148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).