3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid

C24H27NO5 — CID 70374520

IUPAC3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid
SMILESCCCn1cc(CCOc2ccc(C(=O)OC)cc2)c2cc(CCC(=O)O)ccc21
InChIInChI=1S/C24H27NO5/c1-3-13-25-16-19(21-15-17(4-10-22(21)25)5-11-23(26)27)12-14-30-20-8-6-18(7-9-20)24(28)29-2/h4,6-10,15-16H,3,5,11-14H2,1-2H3,(H,26,27)
InChIKeyNIFOSOHSXSBCIK-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.48
Rot. Bonds10

About 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid

3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid (PubChem CID 70374520) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid
PubChem CID70374520
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid
SMILESCCCn1cc(CCOc2ccc(C(=O)OC)cc2)c2cc(CCC(=O)O)ccc21
InChIInChI=1S/C24H27NO5/c1-3-13-25-16-19(21-15-17(4-10-22(21)25)5-11-23(26)27)12-14-30-20-8-6-18(7-9-20)24(28)29-2/h4,6-10,15-16H,3,5,11-14H2,1-2H3,(H,26,27)
InChIKeyNIFOSOHSXSBCIK-UHFFFAOYSA-N
XLogP4.48
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317749
methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
CID 139537377
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
CID 19870602
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate
CID 67834963
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate
CID 38016515
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520734
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid (CID 70374520) is 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid is CCCn1cc(CCOc2ccc(C(=O)OC)cc2)c2cc(CCC(=O)O)ccc21.
What is the InChIKey of 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid?
The InChIKey is NIFOSOHSXSBCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-13-25-16-19(21-15-17(4-10-22(21)25)5-11-23(26)27)12-14-30-20-8-6-18(7-9-20)24(28)29-2/h4,6-10,15-16H,3,5,11-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid?
3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid has a molecular weight of 409.48 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid is sourced from PubChem (CID 70374520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).