ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid

C39H70N2O8S2 — CID 158485729

IUPACethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid
SMILESC.CC.CC.CC.CC.CC.CC.CCCS(=O)(=O)c1ccc2c(ccn2CC(=O)O)c1.CCCS(=O)(=O)c1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/2C13H15NO4S.6C2H6.CH4/c1-2-7-19(17,18)11-3-4-12-10(8-11)5-6-14(12)9-13(15)16;1-2-7-19(17,18)11-4-3-10-5-6-14(9-13(15)16)12(10)8-11;6*1-2;/h2*3-6,8H,2,7,9H2,1H3,(H,15,16);6*1-2H3;1H4
InChIKeyHIBOTPPVMAYZAW-UHFFFAOYSA-N
MW759.13 g/mol
LogP10.61
Rot. Bonds10

About ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid

ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid (PubChem CID 158485729) has the molecular formula C39H70N2O8S2 and a molecular weight of 759.13 g/mol. Its IUPAC name is ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid.

Molecular Properties

Compound Nameethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid
PubChem CID158485729
Molecular FormulaC39H70N2O8S2
Molecular Weight759.13 g/mol
Exact Mass758.46
IUPAC Nameethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid
SMILESC.CC.CC.CC.CC.CC.CC.CCCS(=O)(=O)c1ccc2c(ccn2CC(=O)O)c1.CCCS(=O)(=O)c1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/2C13H15NO4S.6C2H6.CH4/c1-2-7-19(17,18)11-3-4-12-10(8-11)5-6-14(12)9-13(15)16;1-2-7-19(17,18)11-4-3-10-5-6-14(9-13(15)16)12(10)8-11;6*1-2;/h2*3-6,8H,2,7,9H2,1H3,(H,15,16);6*1-2H3;1H4
InChIKeyHIBOTPPVMAYZAW-UHFFFAOYSA-N
XLogP10.61
TPSA152.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.13
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
CID 20888287
ethane;2-indol-1-ylacetic acid;methanesulfonamide
CID 90844595
2-(6-fluoroindol-1-yl)acetic acid
CID 6498201
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256
2-(5,6-diethoxyindol-1-yl)acetic acid
CID 83944709
2-(6-chloro-5-methylindol-1-yl)acetic acid
CID 83944399
2-[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]indol-1-yl]acetic acid
CID 119235402
acetic acid;ethane;6-propylsulfonyl-1H-indole
CID 91013520
5-[6-(butylsulfonylamino)indol-1-yl]-4-oxopentanoic acid
CID 157430688
2-[5-[[2-(2-methoxyethoxy)acetyl]amino]indol-1-yl]acetic acid
CID 119235392
2-[5-(2-methylindazol-6-yl)indol-1-yl]acetic acid
CID 167794477
2-[5-(dimethylcarbamothioyloxy)indol-1-yl]acetic acid
CID 22504941

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid?
The IUPAC name of ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid (CID 158485729) is ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid.
What is the SMILES notation for ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid?
The canonical SMILES for ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid is C.CC.CC.CC.CC.CC.CC.CCCS(=O)(=O)c1ccc2c(ccn2CC(=O)O)c1.CCCS(=O)(=O)c1ccc2ccn(CC(=O)O)c2c1.
What is the InChIKey of ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid?
The InChIKey is HIBOTPPVMAYZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15NO4S.6C2H6.CH4/c1-2-7-19(17,18)11-3-4-12-10(8-11)5-6-14(12)9-13(15)16;1-2-7-19(17,18)11-4-3-10-5-6-14(9-13(15)16)12(10)8-11;6*1-2;/h2*3-6,8H,2,7,9H2,1H3,(H,15,16);6*1-2H3;1H4.
What are the key properties of ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid?
ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid has a molecular weight of 759.13 g/mol, XLogP of 10.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-(5-propylsulfonylindol-1-yl)acetic acid;2-(6-propylsulfonylindol-1-yl)acetic acid is sourced from PubChem (CID 158485729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).