methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

C36H37ClN2O4 — CID 18947574

IUPACmethyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1c(C(=O)C(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C36H37ClN2O4/c1-35(2,3)33(40)32-28-19-27(43-22-26-16-13-24-9-7-8-10-29(24)38-26)17-18-30(28)39(21-23-11-14-25(37)15-12-23)31(32)20-36(4,5)34(41)42-6/h7-19H,20-22H2,1-6H3
InChIKeyZOKCMWOBKAOIPQ-UHFFFAOYSA-N
MW597.16 g/mol
LogP8.44
Rot. Bonds9

About methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 18947574) has the molecular formula C36H37ClN2O4 and a molecular weight of 597.16 g/mol. Its IUPAC name is methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
PubChem CID18947574
Molecular FormulaC36H37ClN2O4
Molecular Weight597.16 g/mol
Exact Mass596.24
IUPAC Namemethyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1c(C(=O)C(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C36H37ClN2O4/c1-35(2,3)33(40)32-28-19-27(43-22-26-16-13-24-9-7-8-10-29(24)38-26)17-18-30(28)39(21-23-11-14-25(37)15-12-23)31(32)20-36(4,5)34(41)42-6/h7-19H,20-22H2,1-6H3
InChIKeyZOKCMWOBKAOIPQ-UHFFFAOYSA-N
XLogP8.44
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,5-dioxopyrrol-3-yl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 10167773
3-[3-tert-butyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 18947537
methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 10417237
amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 153261988
3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 68781456
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
CID 18947549
3-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid
CID 19027116
3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 67200092
2-[2-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]ethoxy]acetic acid
CID 18947548
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile
CID 66937094
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
CID 87696816
3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 87696738

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 18947574) is methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1c(C(=O)C(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is ZOKCMWOBKAOIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN2O4/c1-35(2,3)33(40)32-28-19-27(43-22-26-16-13-24-9-7-8-10-29(24)38-26)17-18-30(28)39(21-23-11-14-25(37)15-12-23)31(32)20-36(4,5)34(41)42-6/h7-19H,20-22H2,1-6H3.
What are the key properties of methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?
methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 597.16 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 18947574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).