ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate

C24H29BrN2O3S — CID 23903199

IUPACethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(CC)cc2)n(O)c2cc(C)c(Br)c(CN(C)C)c12
InChIInChI=1S/C24H29BrN2O3S/c1-6-16-8-10-17(11-9-16)31-14-20-22(24(28)30-7-2)21-18(13-26(4)5)23(25)15(3)12-19(21)27(20)29/h8-12,29H,6-7,13-14H2,1-5H3
InChIKeyNVITXHJWMAJTPZ-UHFFFAOYSA-N
MW505.48 g/mol
LogP6.04
Rot. Bonds8

About ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate

ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate (PubChem CID 23903199) has the molecular formula C24H29BrN2O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
PubChem CID23903199
Molecular FormulaC24H29BrN2O3S
Molecular Weight505.48 g/mol
Exact Mass504.11
IUPAC Nameethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(CC)cc2)n(O)c2cc(C)c(Br)c(CN(C)C)c12
InChIInChI=1S/C24H29BrN2O3S/c1-6-16-8-10-17(11-9-16)31-14-20-22(24(28)30-7-2)21-18(13-26(4)5)23(25)15(3)12-19(21)27(20)29/h8-12,29H,6-7,13-14H2,1-5H3
InChIKeyNVITXHJWMAJTPZ-UHFFFAOYSA-N
XLogP6.04
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate
CID 23965289
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53352244
ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 143583168
ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride
CID 25195492
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
CID 67241324

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate (CID 23903199) is ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(CC)cc2)n(O)c2cc(C)c(Br)c(CN(C)C)c12.
What is the InChIKey of ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate?
The InChIKey is NVITXHJWMAJTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3S/c1-6-16-8-10-17(11-9-16)31-14-20-22(24(28)30-7-2)21-18(13-26(4)5)23(25)15(3)12-19(21)27(20)29/h8-12,29H,6-7,13-14H2,1-5H3.
What are the key properties of ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate?
ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate has a molecular weight of 505.48 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate is sourced from PubChem (CID 23903199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).