2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid

C18H23NO5 — CID 54052596

IUPAC2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid
SMILESCCOC(=O)c1c(C)n(C(C)C)c2ccc(O)c(C(C)C(=O)O)c12
InChIInChI=1S/C18H23NO5/c1-6-24-18(23)15-11(5)19(9(2)3)12-7-8-13(20)14(16(12)15)10(4)17(21)22/h7-10,20H,6H2,1-5H3,(H,21,22)
InChIKeyLTYVLKXBROZANQ-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.60
Rot. Bonds5

About 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid

2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid (PubChem CID 54052596) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid
PubChem CID54052596
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid
SMILESCCOC(=O)c1c(C)n(C(C)C)c2ccc(O)c(C(C)C(=O)O)c12
InChIInChI=1S/C18H23NO5/c1-6-24-18(23)15-11(5)19(9(2)3)12-7-8-13(20)14(16(12)15)10(4)17(21)22/h7-10,20H,6H2,1-5H3,(H,21,22)
InChIKeyLTYVLKXBROZANQ-UHFFFAOYSA-N
XLogP3.60
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54296231
ethyl 5-hydroxy-2,4-dimethyl-1-propan-2-ylbenzo[g]indole-3-carboxylate
CID 23792872
2-(3-ethoxycarbonyl-2-methyl-1-propan-2-ylindol-4-yl)-2-(3-hydroxyphenyl)propanoic acid
CID 54446326
ethyl 4-[2-ethoxy-1-(3-hydroxyphenyl)-2-oxoethyl]-2-methyl-1-propan-2-ylindole-3-carboxylate
CID 54192870
ethyl 4-[2-(4-chloro-3-hydroxyphenyl)-1-ethoxy-1-oxopropan-2-yl]-2-methyl-1-propan-2-ylindole-3-carboxylate
CID 70620976
ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate
CID 146071487
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
CID 90485730
2-(5-hydroxy-2,3-dimethyl-1H-indol-4-yl)propanoic acid
CID 84795947
ethyl 2,3-dimethylbenzo[e]indole-1-carboxylate
CID 170074129
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
2-amino-2-(4-chloro-2-methyl-1-propan-2-ylindol-3-yl)acetic acid
CID 115072913

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid (CID 54052596) is 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid is CCOC(=O)c1c(C)n(C(C)C)c2ccc(O)c(C(C)C(=O)O)c12.
What is the InChIKey of 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid?
The InChIKey is LTYVLKXBROZANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-6-24-18(23)15-11(5)19(9(2)3)12-7-8-13(20)14(16(12)15)10(4)17(21)22/h7-10,20H,6H2,1-5H3,(H,21,22).
What are the key properties of 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid?
2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid has a molecular weight of 333.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid is sourced from PubChem (CID 54052596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).