butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate

C23H24BrN3O4S — CID 2846970

IUPACbutyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
SMILES[H]/N=C(\N)SCc1c(C(=O)OCCCC)c2cc(OC(C)=O)c(Br)cc2n1-c1ccccc1
InChIInChI=1S/C23H24BrN3O4S/c1-3-4-10-30-22(29)21-16-11-20(31-14(2)28)17(24)12-18(16)27(15-8-6-5-7-9-15)19(21)13-32-23(25)26/h5-9,11-12H,3-4,10,13H2,1-2H3,(H3,25,26)
InChIKeyAYNYHOGIUWDHLT-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.40
Rot. Bonds8

About butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate

butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate (PubChem CID 2846970) has the molecular formula C23H24BrN3O4S and a molecular weight of 518.43 g/mol. Its IUPAC name is butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
PubChem CID2846970
Molecular FormulaC23H24BrN3O4S
Molecular Weight518.43 g/mol
Exact Mass517.07
IUPAC Namebutyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
SMILES[H]/N=C(\N)SCc1c(C(=O)OCCCC)c2cc(OC(C)=O)c(Br)cc2n1-c1ccccc1
InChIInChI=1S/C23H24BrN3O4S/c1-3-4-10-30-22(29)21-16-11-20(31-14(2)28)17(24)12-18(16)27(15-8-6-5-7-9-15)19(21)13-32-23(25)26/h5-9,11-12H,3-4,10,13H2,1-2H3,(H3,25,26)
InChIKeyAYNYHOGIUWDHLT-UHFFFAOYSA-N
XLogP5.40
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide
CID 53314539
ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
CID 4589750
ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate
CID 171983704
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115
ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
CID 124799782
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
CID 90484979
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)
CID 175666889
bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
CID 90484687
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate?
The IUPAC name of butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate (CID 2846970) is butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate.
What is the SMILES notation for butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate?
The canonical SMILES for butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate is [H]/N=C(\N)SCc1c(C(=O)OCCCC)c2cc(OC(C)=O)c(Br)cc2n1-c1ccccc1.
What is the InChIKey of butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate?
The InChIKey is AYNYHOGIUWDHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4S/c1-3-4-10-30-22(29)21-16-11-20(31-14(2)28)17(24)12-18(16)27(15-8-6-5-7-9-15)19(21)13-32-23(25)26/h5-9,11-12H,3-4,10,13H2,1-2H3,(H3,25,26).
What are the key properties of butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate?
butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate has a molecular weight of 518.43 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate is sourced from PubChem (CID 2846970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).