3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid

C30H32Cl2N2O3S — CID 19098343

IUPAC3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccc(Cl)n3)cc12
InChIInChI=1S/C30H32Cl2N2O3S/c1-29(2,3)38-27-23-15-22(37-18-21-7-6-8-26(32)33-21)13-14-24(23)34(17-19-9-11-20(31)12-10-19)25(27)16-30(4,5)28(35)36/h6-15H,16-18H2,1-5H3,(H,35,36)
InChIKeyUTGBNEHVUCWWDU-UHFFFAOYSA-N
MW571.57 g/mol
LogP8.51
Rot. Bonds9

About 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 19098343) has the molecular formula C30H32Cl2N2O3S and a molecular weight of 571.57 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID19098343
Molecular FormulaC30H32Cl2N2O3S
Molecular Weight571.57 g/mol
Exact Mass570.15
IUPAC Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccc(Cl)n3)cc12
InChIInChI=1S/C30H32Cl2N2O3S/c1-29(2,3)38-27-23-15-22(37-18-21-7-6-8-26(32)33-21)13-14-24(23)34(17-19-9-11-20(31)12-10-19)25(27)16-30(4,5)28(35)36/h6-15H,16-18H2,1-5H3,(H,35,36)
InChIKeyUTGBNEHVUCWWDU-UHFFFAOYSA-N
XLogP8.51
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 19098343) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccc(Cl)n3)cc12.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is UTGBNEHVUCWWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O3S/c1-29(2,3)38-27-23-15-22(37-18-21-7-6-8-26(32)33-21)13-14-24(23)34(17-19-9-11-20(31)12-10-19)25(27)16-30(4,5)28(35)36/h6-15H,16-18H2,1-5H3,(H,35,36).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 571.57 g/mol, XLogP of 8.51, 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-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 19098343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).