2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid

C26H32N2O3S — CID 68640207

IUPAC2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid
SMILESCc1c(OCc2ccccn2)ccc2[nH]c(C(C(=O)O)C3CCCC3)c(SC(C)(C)C)c12
InChIInChI=1S/C26H32N2O3S/c1-16-20(31-15-18-11-7-8-14-27-18)13-12-19-21(16)24(32-26(2,3)4)23(28-19)22(25(29)30)17-9-5-6-10-17/h7-8,11-14,17,22,28H,5-6,9-10,15H2,1-4H3,(H,29,30)
InChIKeyOTPUZUAHUSWZLD-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.70
Rot. Bonds7

About 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid

2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid (PubChem CID 68640207) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid.

Molecular Properties

Compound Name2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid
PubChem CID68640207
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid
SMILESCc1c(OCc2ccccn2)ccc2[nH]c(C(C(=O)O)C3CCCC3)c(SC(C)(C)C)c12
InChIInChI=1S/C26H32N2O3S/c1-16-20(31-15-18-11-7-8-14-27-18)13-12-19-21(16)24(32-26(2,3)4)23(28-19)22(25(29)30)17-9-5-6-10-17/h7-8,11-14,17,22,28H,5-6,9-10,15H2,1-4H3,(H,29,30)
InChIKeyOTPUZUAHUSWZLD-UHFFFAOYSA-N
XLogP6.70
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid?
The IUPAC name of 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid (CID 68640207) is 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid.
What is the SMILES notation for 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid?
The canonical SMILES for 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid is Cc1c(OCc2ccccn2)ccc2[nH]c(C(C(=O)O)C3CCCC3)c(SC(C)(C)C)c12.
What is the InChIKey of 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid?
The InChIKey is OTPUZUAHUSWZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-16-20(31-15-18-11-7-8-14-27-18)13-12-19-21(16)24(32-26(2,3)4)23(28-19)22(25(29)30)17-9-5-6-10-17/h7-8,11-14,17,22,28H,5-6,9-10,15H2,1-4H3,(H,29,30).
What are the key properties of 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid?
2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid has a molecular weight of 452.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid is sourced from PubChem (CID 68640207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).