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

C22H15F2N3O4S — CID 154195424

IUPAC[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C22H15F2N3O4S/c23-14-7-13(8-15(24)9-14)11-26-12-21(32-20-4-2-1-3-18(20)27(30)31)17-6-5-16(10-19(17)26)25-22(28)29/h1-10,12,25H,11H2,(H,28,29)
InChIKeyRGPXRUJHFPEFPR-UHFFFAOYSA-N
MW455.44 g/mol
LogP6.12
Rot. Bonds6

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

[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid (PubChem CID 154195424) has the molecular formula C22H15F2N3O4S and a molecular weight of 455.44 g/mol. Its IUPAC name is [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
PubChem CID154195424
Molecular FormulaC22H15F2N3O4S
Molecular Weight455.44 g/mol
Exact Mass455.08
IUPAC Name[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C22H15F2N3O4S/c23-14-7-13(8-15(24)9-14)11-26-12-21(32-20-4-2-1-3-18(20)27(30)31)17-6-5-16(10-19(17)26)25-22(28)29/h1-10,12,25H,11H2,(H,28,29)
InChIKeyRGPXRUJHFPEFPR-UHFFFAOYSA-N
XLogP6.12
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 56.12
H-Bond Donors ≤ 52
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

2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
CID 11633884
1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
CID 172755973
N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide
CID 89066687
[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
CID 66842148
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
1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one
CID 58192962
tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate
CID 66842448
N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide
CID 89066683
tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
CID 66842172
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indol-6-yl]propanamide
CID 89066878

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid?
The IUPAC name of [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid (CID 154195424) is [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid.
What is the SMILES notation for [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid?
The canonical SMILES for [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid is O=C(O)Nc1ccc2c(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]carbamic acid?
The InChIKey is RGPXRUJHFPEFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O4S/c23-14-7-13(8-15(24)9-14)11-26-12-21(32-20-4-2-1-3-18(20)27(30)31)17-6-5-16(10-19(17)26)25-22(28)29/h1-10,12,25H,11H2,(H,28,29).
What are the key properties of [1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid?
[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid has a molecular weight of 455.44 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 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]carbamic acid is sourced from PubChem (CID 154195424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).