ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate

C32H36N2O4S — CID 143583168

IUPACethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESC/C=C(\Oc1ccccc1C)c1cc2c(c(CN(C)C)c1O)c(C(=O)OCC)c(CSc1ccccc1)n2C
InChIInChI=1S/C32H36N2O4S/c1-7-27(38-28-17-13-12-14-21(28)3)23-18-25-29(24(31(23)35)19-33(4)5)30(32(36)37-8-2)26(34(25)6)20-39-22-15-10-9-11-16-22/h7,9-18,35H,8,19-20H2,1-6H3/b27-7-
InChIKeyWEOWFJCCXMGYGN-FEDGQQDLSA-N
MW544.72 g/mol
LogP7.16
Rot. Bonds10

About ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate (PubChem CID 143583168) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate
PubChem CID143583168
Molecular FormulaC32H36N2O4S
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESC/C=C(\Oc1ccccc1C)c1cc2c(c(CN(C)C)c1O)c(C(=O)OCC)c(CSc1ccccc1)n2C
InChIInChI=1S/C32H36N2O4S/c1-7-27(38-28-17-13-12-14-21(28)3)23-18-25-29(24(31(23)35)19-33(4)5)30(32(36)37-8-2)26(34(25)6)20-39-22-15-10-9-11-16-22/h7,9-18,35H,8,19-20H2,1-6H3/b27-7-
InChIKeyWEOWFJCCXMGYGN-FEDGQQDLSA-N
XLogP7.16
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride
CID 25195492
6-bromo-3-carboxy-4-[(dimethylamino)methyl]-1-methyl-2-(phenylsulfanylmethyl)indol-5-olate;hydrate;hydrochloride
CID 54690682
ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
CID 23903199
ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71159015
ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 50742610
ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326984

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate (CID 143583168) is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate is C/C=C(\Oc1ccccc1C)c1cc2c(c(CN(C)C)c1O)c(C(=O)OCC)c(CSc1ccccc1)n2C.
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is WEOWFJCCXMGYGN-FEDGQQDLSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-7-27(38-28-17-13-12-14-21(28)3)23-18-25-29(24(31(23)35)19-33(4)5)30(32(36)37-8-2)26(34(25)6)20-39-22-15-10-9-11-16-22/h7,9-18,35H,8,19-20H2,1-6H3/b27-7-.
What are the key properties of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate?
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate has a molecular weight of 544.72 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 143583168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).