2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate

C20H27NO3S — CID 172603988

IUPAC2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(C=O)c2cc[nH]c12
InChIInChI=1S/C20H27NO3S/c1-3-5-6-15(4-2)14-24-19(23)10-12-25-18-8-7-16(13-22)17-9-11-21-20(17)18/h7-9,11,13,15,21H,3-6,10,12,14H2,1-2H3
InChIKeyUDMHPUKQLXPPRM-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.22
Rot. Bonds11

About 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate

2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate (PubChem CID 172603988) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate
PubChem CID172603988
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(C=O)c2cc[nH]c12
InChIInChI=1S/C20H27NO3S/c1-3-5-6-15(4-2)14-24-19(23)10-12-25-18-8-7-16(13-22)17-9-11-21-20(17)18/h7-9,11,13,15,21H,3-6,10,12,14H2,1-2H3
InChIKeyUDMHPUKQLXPPRM-UHFFFAOYSA-N
XLogP5.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate
CID 172603927
2-ethylhexyl 10-oxodecanoate
CID 71343959
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
CID 59581008
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate (CID 172603988) is 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1ccc(C=O)c2cc[nH]c12.
What is the InChIKey of 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate?
The InChIKey is UDMHPUKQLXPPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-3-5-6-15(4-2)14-24-19(23)10-12-25-18-8-7-16(13-22)17-9-11-21-20(17)18/h7-9,11,13,15,21H,3-6,10,12,14H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate?
2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate has a molecular weight of 361.51 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate is sourced from PubChem (CID 172603988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).