2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid

C34H44ClNO5 — CID 175843012

IUPAC2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid
SMILESCCOC(=O)C(C)(C)Cc1[nH]c2ccc(C(Cc3ccc(Cl)cc3)(C(=O)O)C(C)(C)C)cc2c1C(=O)CC(C)(C)C
InChIInChI=1S/C34H44ClNO5/c1-10-41-30(40)33(8,9)19-26-28(27(37)20-31(2,3)4)24-17-22(13-16-25(24)36-26)34(29(38)39,32(5,6)7)18-21-11-14-23(35)15-12-21/h11-17,36H,10,18-20H2,1-9H3,(H,38,39)
InChIKeyAJUQVVKDPYEROU-UHFFFAOYSA-N
MW582.18 g/mol
LogP8.18
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid

2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid (PubChem CID 175843012) has the molecular formula C34H44ClNO5 and a molecular weight of 582.18 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid
PubChem CID175843012
Molecular FormulaC34H44ClNO5
Molecular Weight582.18 g/mol
Exact Mass581.29
IUPAC Name2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid
SMILESCCOC(=O)C(C)(C)Cc1[nH]c2ccc(C(Cc3ccc(Cl)cc3)(C(=O)O)C(C)(C)C)cc2c1C(=O)CC(C)(C)C
InChIInChI=1S/C34H44ClNO5/c1-10-41-30(40)33(8,9)19-26-28(27(37)20-31(2,3)4)24-17-22(13-16-25(24)36-26)34(29(38)39,32(5,6)7)18-21-11-14-23(35)15-12-21/h11-17,36H,10,18-20H2,1-9H3,(H,38,39)
InChIKeyAJUQVVKDPYEROU-UHFFFAOYSA-N
XLogP8.18
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.18
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide
CID 161412762
ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate
CID 59754792
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate
CID 158826693
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid
CID 20529134
2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
CID 103974770

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid (CID 175843012) is 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid is CCOC(=O)C(C)(C)Cc1[nH]c2ccc(C(Cc3ccc(Cl)cc3)(C(=O)O)C(C)(C)C)cc2c1C(=O)CC(C)(C)C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid?
The InChIKey is AJUQVVKDPYEROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClNO5/c1-10-41-30(40)33(8,9)19-26-28(27(37)20-31(2,3)4)24-17-22(13-16-25(24)36-26)34(29(38)39,32(5,6)7)18-21-11-14-23(35)15-12-21/h11-17,36H,10,18-20H2,1-9H3,(H,38,39).
What are the key properties of 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid?
2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid has a molecular weight of 582.18 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-2-[3-(3,3-dimethylbutanoyl)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1H-indol-5-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175843012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).