methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate

C17H15NO3S — CID 88908773

IUPACmethyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
SMILESC=S(=O)(c1ccccc1)n1cc(C(=O)OC)c2ccccc21
InChIInChI=1S/C17H15NO3S/c1-21-17(19)15-12-18(16-11-7-6-10-14(15)16)22(2,20)13-8-4-3-5-9-13/h3-12H,2H2,1H3
InChIKeyJETQPBFCCRQQBP-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.97
Rot. Bonds3

About methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate

methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate (PubChem CID 88908773) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
PubChem CID88908773
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Namemethyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
SMILESC=S(=O)(c1ccccc1)n1cc(C(=O)OC)c2ccccc21
InChIInChI=1S/C17H15NO3S/c1-21-17(19)15-12-18(16-11-7-6-10-14(15)16)22(2,20)13-8-4-3-5-9-13/h3-12H,2H2,1H3
InChIKeyJETQPBFCCRQQBP-UHFFFAOYSA-N
XLogP2.97
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Methyl indole-3-carboxylate
CID 589098
Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101
Ethyl Indole-3-carboxylate
CID 247965
Tryptamine sulfonamide, 32
CID 24825395
1-[1-Naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
CID 2016258
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976

Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate (CID 88908773) is methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate is C=S(=O)(c1ccccc1)n1cc(C(=O)OC)c2ccccc21.
What is the InChIKey of methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate?
The InChIKey is JETQPBFCCRQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-21-17(19)15-12-18(16-11-7-6-10-14(15)16)22(2,20)13-8-4-3-5-9-13/h3-12H,2H2,1H3.
What are the key properties of methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate?
methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate is sourced from PubChem (CID 88908773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).