6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride

C20H23BrClN2O4S- — CID 54690682

IUPAC6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride
SMILESCN(C)Cc1c([O-])c(Br)cc2c1c(C(=O)O)c(CSc1ccccc1)n2C.Cl.O
InChIInChI=1S/C20H21BrN2O3S.ClH.H2O/c1-22(2)10-13-17-15(9-14(21)19(13)24)23(3)16(18(17)20(25)26)11-27-12-7-5-4-6-8-12;;/h4-9,24H,10-11H2,1-3H3,(H,25,26);1H;1H2/p-1
InChIKeyJVCDYADCHPTSLD-UHFFFAOYSA-M
MW502.84 g/mol
LogP3.66
Rot. Bonds6

About 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride

6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride (PubChem CID 54690682) has the molecular formula C20H23BrClN2O4S- and a molecular weight of 502.84 g/mol. Its IUPAC name is 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride.

Molecular Properties

Compound Name6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride
PubChem CID54690682
Molecular FormulaC20H23BrClN2O4S-
Molecular Weight502.84 g/mol
Exact Mass501.03
IUPAC Name6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride
SMILESCN(C)Cc1c([O-])c(Br)cc2c1c(C(=O)O)c(CSc1ccccc1)n2C.Cl.O
InChIInChI=1S/C20H21BrN2O3S.ClH.H2O/c1-22(2)10-13-17-15(9-14(21)19(13)24)23(3)16(18(17)20(25)26)11-27-12-7-5-4-6-8-12;;/h4-9,24H,10-11H2,1-3H3,(H,25,26);1H;1H2/p-1
InChIKeyJVCDYADCHPTSLD-UHFFFAOYSA-M
XLogP3.66
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.84
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride 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 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride?
The IUPAC name of 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride (CID 54690682) is 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride.
What is the SMILES notation for 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride?
The canonical SMILES for 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride is CN(C)Cc1c([O-])c(Br)cc2c1c(C(=O)O)c(CSc1ccccc1)n2C.Cl.O.
What is the InChIKey of 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride?
The InChIKey is JVCDYADCHPTSLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21BrN2O3S.ClH.H2O/c1-22(2)10-13-17-15(9-14(21)19(13)24)23(3)16(18(17)20(25)26)11-27-12-7-5-4-6-8-12;;/h4-9,24H,10-11H2,1-3H3,(H,25,26);1H;1H2/p-1.
What are the key properties of 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride?
6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride has a molecular weight of 502.84 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride is sourced from PubChem (CID 54690682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).