ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate

C23H27BrN2O3S — CID 124799782

IUPACethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
SMILESCCCCn1c(CSc2ccccc2N)c(C(=O)OCC)c2cc(OC)c(Br)cc21
InChIInChI=1S/C23H27BrN2O3S/c1-4-6-11-26-18-13-16(24)20(28-3)12-15(18)22(23(27)29-5-2)19(26)14-30-21-10-8-7-9-17(21)25/h7-10,12-13H,4-6,11,14,25H2,1-3H3
InChIKeyFKNGTETYUHLGDY-UHFFFAOYSA-N
MW491.45 g/mol
LogP6.26
Rot. Bonds9

About ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate

ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate (PubChem CID 124799782) has the molecular formula C23H27BrN2O3S and a molecular weight of 491.45 g/mol. Its IUPAC name is ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
PubChem CID124799782
Molecular FormulaC23H27BrN2O3S
Molecular Weight491.45 g/mol
Exact Mass490.09
IUPAC Nameethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
SMILESCCCCn1c(CSc2ccccc2N)c(C(=O)OCC)c2cc(OC)c(Br)cc21
InChIInChI=1S/C23H27BrN2O3S/c1-4-6-11-26-18-13-16(24)20(28-3)12-15(18)22(23(27)29-5-2)19(26)14-30-21-10-8-7-9-17(21)25/h7-10,12-13H,4-6,11,14,25H2,1-3H3
InChIKeyFKNGTETYUHLGDY-UHFFFAOYSA-N
XLogP6.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid
CID 124803416
6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid
CID 124823756
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 6-bromo-1-butyl-5-(2-ethoxy-2-oxoethoxy)-2-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 10744641
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43249092
ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
CID 5300753
6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid
CID 23875211
2,3,4-trimethylpentan-3-yl 6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 142765715
ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride
CID 53351000
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride
CID 2838143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate?
The IUPAC name of ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate (CID 124799782) is ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate is CCCCn1c(CSc2ccccc2N)c(C(=O)OCC)c2cc(OC)c(Br)cc21.
What is the InChIKey of ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate?
The InChIKey is FKNGTETYUHLGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3S/c1-4-6-11-26-18-13-16(24)20(28-3)12-15(18)22(23(27)29-5-2)19(26)14-30-21-10-8-7-9-17(21)25/h7-10,12-13H,4-6,11,14,25H2,1-3H3.
What are the key properties of ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate?
ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate has a molecular weight of 491.45 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate is sourced from PubChem (CID 124799782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).