3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C37H41ClN2O3S — CID 19010876

IUPAC3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCCC(Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C37H41ClN2O3S/c1-7-10-33(30-19-15-25-11-8-9-12-29(25)39-30)43-27-18-20-31-28(21-27)34(44-36(2,3)4)32(22-37(5,6)35(41)42)40(31)23-24-13-16-26(38)17-14-24/h8-9,11-21,33H,7,10,22-23H2,1-6H3,(H,41,42)
InChIKeyRQFIOXPFEDCKHA-UHFFFAOYSA-N
MW629.27 g/mol
LogP10.36
Rot. Bonds11

About 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 19010876) has the molecular formula C37H41ClN2O3S and a molecular weight of 629.27 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID19010876
Molecular FormulaC37H41ClN2O3S
Molecular Weight629.27 g/mol
Exact Mass628.25
IUPAC Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCCC(Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C37H41ClN2O3S/c1-7-10-33(30-19-15-25-11-8-9-12-29(25)39-30)43-27-18-20-31-28(21-27)34(44-36(2,3)4)32(22-37(5,6)35(41)42)40(31)23-24-13-16-26(38)17-14-24/h8-9,11-21,33H,7,10,22-23H2,1-6H3,(H,41,42)
InChIKeyRQFIOXPFEDCKHA-UHFFFAOYSA-N
XLogP10.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.27
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 19010876) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CCCC(Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccc2ccccc2n1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is RQFIOXPFEDCKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN2O3S/c1-7-10-33(30-19-15-25-11-8-9-12-29(25)39-30)43-27-18-20-31-28(21-27)34(44-36(2,3)4)32(22-37(5,6)35(41)42)40(31)23-24-13-16-26(38)17-14-24/h8-9,11-21,33H,7,10,22-23H2,1-6H3,(H,41,42).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 629.27 g/mol, XLogP of 10.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(1-quinolin-2-ylbutoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 19010876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).