methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate

C13H11NO2S — CID 169487509

IUPACmethyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C#CCS)cc2[nH]1
InChIInChI=1S/C13H11NO2S/c1-16-13(15)12-8-10-5-4-9(3-2-6-17)7-11(10)14-12/h4-5,7-8,14,17H,6H2,1H3
InChIKeyKMFRTNHGDCSQTO-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.24
Rot. Bonds1

About methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate

methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate (PubChem CID 169487509) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate
PubChem CID169487509
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Namemethyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C#CCS)cc2[nH]1
InChIInChI=1S/C13H11NO2S/c1-16-13(15)12-8-10-5-4-9(3-2-6-17)7-11(10)14-12/h4-5,7-8,14,17H,6H2,1H3
InChIKeyKMFRTNHGDCSQTO-UHFFFAOYSA-N
XLogP2.24
TPSA42.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
methyl 6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 25148905
(6-fluoro-1H-indol-2-yl)methanol;methyl 6-fluoro-1H-indole-2-carboxylate
CID 165084433
methyl 5,6-dihydroxy-1H-indole-2-carboxylate
CID 22162548
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056
methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate
CID 170498387
3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
CID 171878661
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate
CID 170489634
2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
CID 169486394
methyl 5-methylsulfanyl-1H-indole-2-carboxylate
CID 145163605
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate (CID 169487509) is methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(C#CCS)cc2[nH]1.
What is the InChIKey of methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate?
The InChIKey is KMFRTNHGDCSQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-16-13(15)12-8-10-5-4-9(3-2-6-17)7-11(10)14-12/h4-5,7-8,14,17H,6H2,1H3.
What are the key properties of methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate?
methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate has a molecular weight of 245.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 169487509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).