(3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C19H19N3O3S — CID 167873569

IUPAC(3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2ncccc2[N+](=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C19H19N3O3S/c1-19(2)14-7-4-5-8-15(14)21(3)17(19)11-13(23)12-26-18-16(22(24)25)9-6-10-20-18/h4-11H,12H2,1-3H3/b17-11-
InChIKeyPVVLCTKMHIHXNO-BOPFTXTBSA-N
MW369.45 g/mol
LogP3.96
Rot. Bonds5

About (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 167873569) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID167873569
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2ncccc2[N+](=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C19H19N3O3S/c1-19(2)14-7-4-5-8-15(14)21(3)17(19)11-13(23)12-26-18-16(22(24)25)9-6-10-20-18/h4-11H,12H2,1-3H3/b17-11-
InChIKeyPVVLCTKMHIHXNO-BOPFTXTBSA-N
XLogP3.96
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one with MolForge

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3-nitrobenzoate
CID 3900692
(3E)-1-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 97428990
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 4002528
(2-nitrophenyl)-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;hydrochloride
CID 154734947
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3395390
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
CID 5036673
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2426675
(3Z)-1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 7256878
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3272421

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 167873569) is (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CSc2ncccc2[N+](=O)[O-])C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is PVVLCTKMHIHXNO-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-19(2)14-7-4-5-8-15(14)21(3)17(19)11-13(23)12-26-18-16(22(24)25)9-6-10-20-18/h4-11H,12H2,1-3H3/b17-11-.
What are the key properties of (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 369.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 167873569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).