ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate

C22H25NO2S — CID 142136275

IUPACethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate
SMILESCCCCSc1ccc(-c2c(C(=O)OCC)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H25NO2S/c1-4-6-15-26-17-13-11-16(12-14-17)20-18-9-7-8-10-19(18)23(3)21(20)22(24)25-5-2/h7-14H,4-6,15H2,1-3H3
InChIKeyRPCUSCLBWKVVRN-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.91
Rot. Bonds7

About ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate

ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate (PubChem CID 142136275) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate
PubChem CID142136275
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Nameethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate
SMILESCCCCSc1ccc(-c2c(C(=O)OCC)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H25NO2S/c1-4-6-15-26-17-13-11-16(12-14-17)20-18-9-7-8-10-19(18)23(3)21(20)22(24)25-5-2/h7-14H,4-6,15H2,1-3H3
InChIKeyRPCUSCLBWKVVRN-UHFFFAOYSA-N
XLogP5.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
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CID 15291155
ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate
CID 10672738
3-(2-ethoxycarbonyl-3-phenylindol-1-yl)propyl-dimethylazanium chloride
CID 10500398
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
CID 12868769
1-methyl-3-phenylindole-2-carboxamide
CID 22037826
ethyl 4-propylsulfanylbenzoate
CID 82553757
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
1-(1-methyl-3-phenylindol-2-yl)ethanone
CID 83919736
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate (CID 142136275) is ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate is CCCCSc1ccc(-c2c(C(=O)OCC)n(C)c3ccccc23)cc1.
What is the InChIKey of ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate?
The InChIKey is RPCUSCLBWKVVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-4-6-15-26-17-13-11-16(12-14-17)20-18-9-7-8-10-19(18)23(3)21(20)22(24)25-5-2/h7-14H,4-6,15H2,1-3H3.
What are the key properties of ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate?
ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 142136275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).