acetic acid;ethane;6-propylsulfonyl-1H-indole

C19H35NO4S — CID 91013520

IUPACacetic acid;ethane;6-propylsulfonyl-1H-indole
SMILESCC.CC.CC.CC(=O)O.CCCS(=O)(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C11H13NO2S.C2H4O2.3C2H6/c1-2-7-15(13,14)10-4-3-9-5-6-12-11(9)8-10;1-2(3)4;3*1-2/h3-6,8,12H,2,7H2,1H3;1H3,(H,3,4);3*1-2H3
InChIKeyRTJURYVFQHWOGD-UHFFFAOYSA-N
MW373.56 g/mol
LogP5.52
Rot. Bonds3

About acetic acid;ethane;6-propylsulfonyl-1H-indole

acetic acid;ethane;6-propylsulfonyl-1H-indole (PubChem CID 91013520) has the molecular formula C19H35NO4S and a molecular weight of 373.56 g/mol. Its IUPAC name is acetic acid;ethane;6-propylsulfonyl-1H-indole.

Molecular Properties

Compound Nameacetic acid;ethane;6-propylsulfonyl-1H-indole
PubChem CID91013520
Molecular FormulaC19H35NO4S
Molecular Weight373.56 g/mol
Exact Mass373.23
IUPAC Nameacetic acid;ethane;6-propylsulfonyl-1H-indole
SMILESCC.CC.CC.CC(=O)O.CCCS(=O)(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C11H13NO2S.C2H4O2.3C2H6/c1-2-7-15(13,14)10-4-3-9-5-6-12-11(9)8-10;1-2(3)4;3*1-2/h3-6,8,12H,2,7H2,1H3;1H3,(H,3,4);3*1-2H3
InChIKeyRTJURYVFQHWOGD-UHFFFAOYSA-N
XLogP5.52
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;6-propylsulfonyl-1H-indole?
The IUPAC name of acetic acid;ethane;6-propylsulfonyl-1H-indole (CID 91013520) is acetic acid;ethane;6-propylsulfonyl-1H-indole.
What is the SMILES notation for acetic acid;ethane;6-propylsulfonyl-1H-indole?
The canonical SMILES for acetic acid;ethane;6-propylsulfonyl-1H-indole is CC.CC.CC.CC(=O)O.CCCS(=O)(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of acetic acid;ethane;6-propylsulfonyl-1H-indole?
The InChIKey is RTJURYVFQHWOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S.C2H4O2.3C2H6/c1-2-7-15(13,14)10-4-3-9-5-6-12-11(9)8-10;1-2(3)4;3*1-2/h3-6,8,12H,2,7H2,1H3;1H3,(H,3,4);3*1-2H3.
What are the key properties of acetic acid;ethane;6-propylsulfonyl-1H-indole?
acetic acid;ethane;6-propylsulfonyl-1H-indole has a molecular weight of 373.56 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;6-propylsulfonyl-1H-indole is sourced from PubChem (CID 91013520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).