ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate

C27H30ClNO4 — CID 156787266

IUPACethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc2n1CC1CCC1
InChIInChI=1S/C27H30ClNO4/c1-4-33-26(32)27(2,3)15-23-24(25(31)18-8-10-19(28)11-9-18)21-13-12-20(30)14-22(21)29(23)16-17-6-5-7-17/h8-14,17,30H,4-7,15-16H2,1-3H3
InChIKeySJJCSPNGZPZVDU-UHFFFAOYSA-N
MW467.99 g/mol
LogP6.16
Rot. Bonds8

About ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate

ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate (PubChem CID 156787266) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate
PubChem CID156787266
Molecular FormulaC27H30ClNO4
Molecular Weight467.99 g/mol
Exact Mass467.19
IUPAC Nameethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc2n1CC1CCC1
InChIInChI=1S/C27H30ClNO4/c1-4-33-26(32)27(2,3)15-23-24(25(31)18-8-10-19(28)11-9-18)21-13-12-20(30)14-22(21)29(23)16-17-6-5-7-17/h8-14,17,30H,4-7,15-16H2,1-3H3
InChIKeySJJCSPNGZPZVDU-UHFFFAOYSA-N
XLogP6.16
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.99
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]acetic acid
CID 154125562
3-[1-(cyclobutylmethyl)-3-ethylsulfanyl-6-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
CID 158150141
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxyindol-2-yl]-2,2-dimethylpropanoate
CID 19935666
ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate
CID 58505762
3-amino-2-(4-amino-2-chlorophenyl)-1-(cyclopropylmethyl)indol-6-ol
CID 89344445
1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one
CID 170089181
2-[1-(2-cyclohexylethyl)-3-(4-methoxybenzoyl)-2-methylindol-6-yl]oxy-2-methylpropanoic acid
CID 46241414
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 68954954
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 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
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 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate (CID 156787266) is ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc2n1CC1CCC1.
What is the InChIKey of ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is SJJCSPNGZPZVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-4-33-26(32)27(2,3)15-23-24(25(31)18-8-10-19(28)11-9-18)21-13-12-20(30)14-22(21)29(23)16-17-6-5-7-17/h8-14,17,30H,4-7,15-16H2,1-3H3.
What are the key properties of ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate?
ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 467.99 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156787266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).