methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate

C18H15NO3S — CID 8795582

IUPACmethyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccccc2SC)c2ccccc12
InChIInChI=1S/C18H15NO3S/c1-22-18(21)14-11-19(15-9-5-3-7-12(14)15)17(20)13-8-4-6-10-16(13)23-2/h3-11H,1-2H3
InChIKeyPHIPVKAYBBPDRP-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.84
Rot. Bonds3

About methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate

methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate (PubChem CID 8795582) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate
PubChem CID8795582
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Namemethyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccccc2SC)c2ccccc12
InChIInChI=1S/C18H15NO3S/c1-22-18(21)14-11-19(15-9-5-3-7-12(14)15)17(20)13-8-4-6-10-16(13)23-2/h3-11H,1-2H3
InChIKeyPHIPVKAYBBPDRP-UHFFFAOYSA-N
XLogP3.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2,4-dimethylbenzoyl)indole-3-carboxylate
CID 925279
methyl 1-(4-iodobenzoyl)indole-3-carboxylate
CID 1154177
methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
methyl 1-(furan-2-carbonyl)indole-3-carboxylate
CID 703721
methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
methyl 1-(5-chloro-2-methoxybenzoyl)indole-3-carboxylate
CID 7376054
methyl 1-(3-propan-2-yloxybenzoyl)indole-3-carboxylate
CID 8779097
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
methyl 1-(3-bromofuran-2-carbonyl)indole-3-carboxylate
CID 43917217
methyl 1-[2-(4-fluorophenoxy)propanoyl]indole-3-carboxylate
CID 133167372
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate
CID 102359655

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate (CID 8795582) is methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate is COC(=O)c1cn(C(=O)c2ccccc2SC)c2ccccc12.
What is the InChIKey of methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate?
The InChIKey is PHIPVKAYBBPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-22-18(21)14-11-19(15-9-5-3-7-12(14)15)17(20)13-8-4-6-10-16(13)23-2/h3-11H,1-2H3.
What are the key properties of methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate?
methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate is sourced from PubChem (CID 8795582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).