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

C30H33ClN2O3S — CID 19098336

IUPAC3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccncc3)cc12
InChIInChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-21-12-14-32-15-13-21)10-11-25(24)33(18-20-6-8-22(31)9-7-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35)
InChIKeyUXAWVJZJVRJVPD-UHFFFAOYSA-N
MW537.13 g/mol
LogP7.86
Rot. Bonds9

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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 19098336) has the molecular formula C30H33ClN2O3S and a molecular weight of 537.13 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID19098336
Molecular FormulaC30H33ClN2O3S
Molecular Weight537.13 g/mol
Exact Mass536.19
IUPAC Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccncc3)cc12
InChIInChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-21-12-14-32-15-13-21)10-11-25(24)33(18-20-6-8-22(31)9-7-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35)
InChIKeyUXAWVJZJVRJVPD-UHFFFAOYSA-N
XLogP7.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 57.86
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-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 19098336) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccncc3)cc12.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is UXAWVJZJVRJVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O3S/c1-29(2,3)37-27-24-16-23(36-19-21-12-14-32-15-13-21)10-11-25(24)33(18-20-6-8-22(31)9-7-20)26(27)17-30(4,5)28(34)35/h6-16H,17-19H2,1-5H3,(H,34,35).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 537.13 g/mol, XLogP of 7.86, 9 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-(pyridin-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 19098336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).