2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid

C25H24N2O5S — CID 68622495

IUPAC2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid
SMILESCc1c(OCc2ccccn2)ccc2[nH]c(C(Cc3ccccc3)C(=O)O)c(S(C)(=O)=O)c12
InChIInChI=1S/C25H24N2O5S/c1-16-21(32-15-18-10-6-7-13-26-18)12-11-20-22(16)24(33(2,30)31)23(27-20)19(25(28)29)14-17-8-4-3-5-9-17/h3-13,19,27H,14-15H2,1-2H3,(H,28,29)
InChIKeyCEYIKKOOGIABSL-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.26
Rot. Bonds8

About 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid

2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid (PubChem CID 68622495) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid
PubChem CID68622495
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid
SMILESCc1c(OCc2ccccn2)ccc2[nH]c(C(Cc3ccccc3)C(=O)O)c(S(C)(=O)=O)c12
InChIInChI=1S/C25H24N2O5S/c1-16-21(32-15-18-10-6-7-13-26-18)12-11-20-22(16)24(33(2,30)31)23(27-20)19(25(28)29)14-17-8-4-3-5-9-17/h3-13,19,27H,14-15H2,1-2H3,(H,28,29)
InChIKeyCEYIKKOOGIABSL-UHFFFAOYSA-N
XLogP4.26
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid
CID 68624679
2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid
CID 68640207
methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate
CID 23503179
methyl (2R)-2-[methyl(pyridin-2-ylmethylsulfonyl)amino]-3-phenylpropanoate
CID 167889643
2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal
CID 89015629
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
ethyl 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate
CID 68624459
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
2-methoxy-2-phenyl-N-(pyridin-2-ylmethylsulfonyl)acetamide
CID 167984020
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 28539814
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid (CID 68622495) is 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid is Cc1c(OCc2ccccn2)ccc2[nH]c(C(Cc3ccccc3)C(=O)O)c(S(C)(=O)=O)c12.
What is the InChIKey of 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid?
The InChIKey is CEYIKKOOGIABSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-16-21(32-15-18-10-6-7-13-26-18)12-11-20-22(16)24(33(2,30)31)23(27-20)19(25(28)29)14-17-8-4-3-5-9-17/h3-13,19,27H,14-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid?
2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid has a molecular weight of 464.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 68622495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).