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

C29H37ClN2O3S — CID 68652001

IUPAC3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@H]3CCCN3)cc12
InChIInChI=1S/C29H37ClN2O3S/c1-28(2,3)36-26-23-15-22(35-18-21-7-6-14-31-21)12-13-24(23)32(17-19-8-10-20(30)11-9-19)25(26)16-29(4,5)27(33)34/h8-13,15,21,31H,6-7,14,16-18H2,1-5H3,(H,33,34)/t21-/m1/s1
InChIKeyKFWAJHHTMWQDSK-OAQYLSRUSA-N
MW529.15 g/mol
LogP7.02
Rot. Bonds9

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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 68652001) has the molecular formula C29H37ClN2O3S and a molecular weight of 529.15 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID68652001
Molecular FormulaC29H37ClN2O3S
Molecular Weight529.15 g/mol
Exact Mass528.22
IUPAC Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@H]3CCCN3)cc12
InChIInChI=1S/C29H37ClN2O3S/c1-28(2,3)36-26-23-15-22(35-18-21-7-6-14-31-21)12-13-24(23)32(17-19-8-10-20(30)11-9-19)25(26)16-29(4,5)27(33)34/h8-13,15,21,31H,6-7,14,16-18H2,1-5H3,(H,33,34)/t21-/m1/s1
InChIKeyKFWAJHHTMWQDSK-OAQYLSRUSA-N
XLogP7.02
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.15
LogP ≤ 57.02
H-Bond Donors ≤ 52
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)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 68652001) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC[C@H]3CCCN3)cc12.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KFWAJHHTMWQDSK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37ClN2O3S/c1-28(2,3)36-26-23-15-22(35-18-21-7-6-14-31-21)12-13-24(23)32(17-19-8-10-20(30)11-9-19)25(26)16-29(4,5)27(33)34/h8-13,15,21,31H,6-7,14,16-18H2,1-5H3,(H,33,34)/t21-/m1/s1.
What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 529.15 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 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)-pyrrolidin-2-yl]methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68652001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).