3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid

C32H37ClN2O3S — CID 71449152

IUPAC3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESC[C@@H](COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C32H37ClN2O3S/c1-21(26-9-7-8-16-34-26)20-38-24-14-15-27-25(17-24)29(39-31(2,3)4)28(18-32(5,6)30(36)37)35(27)19-22-10-12-23(33)13-11-22/h7-17,21H,18-20H2,1-6H3,(H,36,37)/t21-/m0/s1
InChIKeySRMSQPPXSZMISX-NRFANRHFSA-N
MW565.18 g/mol
LogP8.46
Rot. Bonds10

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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 71449152) has the molecular formula C32H37ClN2O3S and a molecular weight of 565.18 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID71449152
Molecular FormulaC32H37ClN2O3S
Molecular Weight565.18 g/mol
Exact Mass564.22
IUPAC Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESC[C@@H](COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C32H37ClN2O3S/c1-21(26-9-7-8-16-34-26)20-38-24-14-15-27-25(17-24)29(39-31(2,3)4)28(18-32(5,6)30(36)37)35(27)19-22-10-12-23(33)13-11-22/h7-17,21H,18-20H2,1-6H3,(H,36,37)/t21-/m0/s1
InChIKeySRMSQPPXSZMISX-NRFANRHFSA-N
XLogP8.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.18
LogP ≤ 58.46
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-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 71449152) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid is C[C@@H](COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is SRMSQPPXSZMISX-NRFANRHFSA-N. The full InChI is InChI=1S/C32H37ClN2O3S/c1-21(26-9-7-8-16-34-26)20-38-24-14-15-27-25(17-24)29(39-31(2,3)4)28(18-32(5,6)30(36)37)35(27)19-22-10-12-23(33)13-11-22/h7-17,21H,18-20H2,1-6H3,(H,36,37)/t21-/m0/s1.
What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 565.18 g/mol, XLogP of 8.46, 10 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-[(2R)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 71449152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).