methyl 2-(1-propylindol-3-yl)sulfanylbutanoate

C16H21NO2S — CID 43949380

IUPACmethyl 2-(1-propylindol-3-yl)sulfanylbutanoate
SMILESCCCn1cc(SC(CC)C(=O)OC)c2ccccc21
InChIInChI=1S/C16H21NO2S/c1-4-10-17-11-15(12-8-6-7-9-13(12)17)20-14(5-2)16(18)19-3/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyMGABGMPWWCJYMV-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.09
Rot. Bonds6

About methyl 2-(1-propylindol-3-yl)sulfanylbutanoate

methyl 2-(1-propylindol-3-yl)sulfanylbutanoate (PubChem CID 43949380) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is methyl 2-(1-propylindol-3-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-propylindol-3-yl)sulfanylbutanoate
PubChem CID43949380
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Namemethyl 2-(1-propylindol-3-yl)sulfanylbutanoate
SMILESCCCn1cc(SC(CC)C(=O)OC)c2ccccc21
InChIInChI=1S/C16H21NO2S/c1-4-10-17-11-15(12-8-6-7-9-13(12)17)20-14(5-2)16(18)19-3/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyMGABGMPWWCJYMV-UHFFFAOYSA-N
XLogP4.09
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(1-propylindol-3-yl)sulfanylacetamide
CID 5163816
2-(1-propylindol-3-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4185632
ethyl 2-(1-ethylindol-3-yl)sulfanylacetate
CID 43949356
1,7,7-trimethyl-3-(1-propylindol-3-yl)sulfanylbicyclo[2.2.1]heptan-2-one
CID 43949382
2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate
CID 162143540
(2-methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 11152088
2-(3-methylsulfanylindol-1-yl)acetamide
CID 165122763
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propylindol-3-yl)sulfanylethanone
CID 23932853
1-propyl-N-(2-sulfamoylethyl)indole-3-carboxamide
CID 51102367
N-[(2R)-oxan-2-yl]oxy-1-propylindole-3-carboxamide
CID 99792755
(1-butylindol-3-yl) propanoate
CID 174769322
(4-methylphenyl)-(1-propylindol-3-yl)methanone
CID 170857121

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-propylindol-3-yl)sulfanylbutanoate?
The IUPAC name of methyl 2-(1-propylindol-3-yl)sulfanylbutanoate (CID 43949380) is methyl 2-(1-propylindol-3-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(1-propylindol-3-yl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(1-propylindol-3-yl)sulfanylbutanoate is CCCn1cc(SC(CC)C(=O)OC)c2ccccc21.
What is the InChIKey of methyl 2-(1-propylindol-3-yl)sulfanylbutanoate?
The InChIKey is MGABGMPWWCJYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-10-17-11-15(12-8-6-7-9-13(12)17)20-14(5-2)16(18)19-3/h6-9,11,14H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-(1-propylindol-3-yl)sulfanylbutanoate?
methyl 2-(1-propylindol-3-yl)sulfanylbutanoate has a molecular weight of 291.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-propylindol-3-yl)sulfanylbutanoate is sourced from PubChem (CID 43949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).