(3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide

C18H20BrN3O2S — CID 145233132

IUPAC(3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide
SMILESC=C/C=C(\C=C)C/C(N)=N/S(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C18H20BrN3O2S/c1-4-6-13(5-2)9-18(20)21-25(24)17-11-16-14(10-15(17)19)7-8-22(16)12(3)23/h4-6,10-11H,1-2,7-9H2,3H3,(H2,20,21)/b13-6+
InChIKeyRFIKJVPKHBUGIU-AWNIVKPZSA-N
MW422.35 g/mol
LogP3.43
Rot. Bonds6

About (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide

(3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide (PubChem CID 145233132) has the molecular formula C18H20BrN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide.

Molecular Properties

Compound Name(3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide
PubChem CID145233132
Molecular FormulaC18H20BrN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.05
IUPAC Name(3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide
SMILESC=C/C=C(\C=C)C/C(N)=N/S(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C18H20BrN3O2S/c1-4-6-13(5-2)9-18(20)21-25(24)17-11-16-14(10-15(17)19)7-8-22(16)12(3)23/h4-6,10-11H,1-2,7-9H2,3H3,(H2,20,21)/b13-6+
InChIKeyRFIKJVPKHBUGIU-AWNIVKPZSA-N
XLogP3.43
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
1-acetyl-5-bromo-2,3-dihydroindole-6-carbaldehyde
CID 60758043
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]acetamide
CID 118906182
1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide
CID 145018681
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)propan-1-one
CID 43164765
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide;1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonyl chloride
CID 161326108
(1-acetyl-5-bromo-2,3-dihydroindol-6-yl) thiohypochlorite
CID 145018684
sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate
CID 165449431
1-acetyl-5-bromo-N-(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 46503628
1-acetyl-5-chloro-N-pyridin-2-yl-2,3-dihydroindole-6-sulfinamide
CID 145018712
1-acetyl-5-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole-6-sulfonamide
CID 46503650
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193

Frequently Asked Questions

What is the IUPAC name of (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide?
The IUPAC name of (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide (CID 145233132) is (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide.
What is the SMILES notation for (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide?
The canonical SMILES for (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide is C=C/C=C(\C=C)C/C(N)=N/S(=O)c1cc2c(cc1Br)CCN2C(C)=O.
What is the InChIKey of (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide?
The InChIKey is RFIKJVPKHBUGIU-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H20BrN3O2S/c1-4-6-13(5-2)9-18(20)21-25(24)17-11-16-14(10-15(17)19)7-8-22(16)12(3)23/h4-6,10-11H,1-2,7-9H2,3H3,(H2,20,21)/b13-6+.
What are the key properties of (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide?
(3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide has a molecular weight of 422.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide is sourced from PubChem (CID 145233132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).