ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide

C22H22Br2N3O4S- — CID 53314539

IUPACethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide
SMILES[Br-].[H]/N=C(\N)SCc1c(C(=O)OCC)c2cc(OC(C)=O)c(Br)cc2n1-c1ccc(C)cc1
InChIInChI=1S/C22H22BrN3O4S.BrH/c1-4-29-21(28)20-15-9-19(30-13(3)27)16(23)10-17(15)26(18(20)11-31-22(24)25)14-7-5-12(2)6-8-14;/h5-10H,4,11H2,1-3H3,(H3,24,25);1H/p-1
InChIKeyMOJPRUBTEBCBHJ-UHFFFAOYSA-M
MW584.31 g/mol
LogP1.93
Rot. Bonds6

About ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide

ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide (PubChem CID 53314539) has the molecular formula C22H22Br2N3O4S- and a molecular weight of 584.31 g/mol. Its IUPAC name is ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide.

Molecular Properties

Compound Nameethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide
PubChem CID53314539
Molecular FormulaC22H22Br2N3O4S-
Molecular Weight584.31 g/mol
Exact Mass581.97
IUPAC Nameethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide
SMILES[Br-].[H]/N=C(\N)SCc1c(C(=O)OCC)c2cc(OC(C)=O)c(Br)cc2n1-c1ccc(C)cc1
InChIInChI=1S/C22H22BrN3O4S.BrH/c1-4-29-21(28)20-15-9-19(30-13(3)27)16(23)10-17(15)26(18(20)11-31-22(24)25)14-7-5-12(2)6-8-14;/h5-10H,4,11H2,1-3H3,(H3,24,25);1H/p-1
InChIKeyMOJPRUBTEBCBHJ-UHFFFAOYSA-M
XLogP1.93
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide?
The IUPAC name of ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide (CID 53314539) is ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide.
What is the SMILES notation for ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide?
The canonical SMILES for ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide is [Br-].[H]/N=C(\N)SCc1c(C(=O)OCC)c2cc(OC(C)=O)c(Br)cc2n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide?
The InChIKey is MOJPRUBTEBCBHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22BrN3O4S.BrH/c1-4-29-21(28)20-15-9-19(30-13(3)27)16(23)10-17(15)26(18(20)11-31-22(24)25)14-7-5-12(2)6-8-14;/h5-10H,4,11H2,1-3H3,(H3,24,25);1H/p-1.
What are the key properties of ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide?
ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide has a molecular weight of 584.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide is sourced from PubChem (CID 53314539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).