ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid

C22H28BrN2O7PS — CID 11613939

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.O=P(O)(O)O
InChIInChI=1S/C22H25BrN2O3S.H3O4P/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3;1-5(2,3)4/h6-11,26H,5,12-13H2,1-4H3;(H3,1,2,3,4)
InChIKeyWIVRVUWTLLCBLM-UHFFFAOYSA-N
MW575.42 g/mol
LogP4.25
Rot. Bonds7

About ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid (PubChem CID 11613939) has the molecular formula C22H28BrN2O7PS and a molecular weight of 575.42 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
PubChem CID11613939
Molecular FormulaC22H28BrN2O7PS
Molecular Weight575.42 g/mol
Exact Mass574.05
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.O=P(O)(O)O
InChIInChI=1S/C22H25BrN2O3S.H3O4P/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3;1-5(2,3)4/h6-11,26H,5,12-13H2,1-4H3;(H3,1,2,3,4)
InChIKeyWIVRVUWTLLCBLM-UHFFFAOYSA-N
XLogP4.25
TPSA132.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.42
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid (CID 11613939) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid is CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.O=P(O)(O)O.
What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid?
The InChIKey is WIVRVUWTLLCBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3S.H3O4P/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3;1-5(2,3)4/h6-11,26H,5,12-13H2,1-4H3;(H3,1,2,3,4).
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid has a molecular weight of 575.42 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid is sourced from PubChem (CID 11613939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).