acetic acid;1H-indole

C12H15NO4 — CID 67663544

IUPACacetic acid;1H-indole
SMILESCC(=O)O.CC(=O)O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H7N.2C2H4O2/c1-2-4-8-7(3-1)5-6-9-8;2*1-2(3)4/h1-6,9H;2*1H3,(H,3,4)
InChIKeyBEEQBJBBAASYDE-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.35
Rot. Bonds

About acetic acid;1H-indole

acetic acid;1H-indole (PubChem CID 67663544) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is acetic acid;1H-indole.

Molecular Properties

Compound Nameacetic acid;1H-indole
PubChem CID67663544
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameacetic acid;1H-indole
SMILESCC(=O)O.CC(=O)O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H7N.2C2H4O2/c1-2-4-8-7(3-1)5-6-9-8;2*1-2(3)4/h1-6,9H;2*1H3,(H,3,4)
InChIKeyBEEQBJBBAASYDE-UHFFFAOYSA-N
XLogP2.35
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1H-indole?
The IUPAC name of acetic acid;1H-indole (CID 67663544) is acetic acid;1H-indole.
What is the SMILES notation for acetic acid;1H-indole?
The canonical SMILES for acetic acid;1H-indole is CC(=O)O.CC(=O)O.c1ccc2[nH]ccc2c1.
What is the InChIKey of acetic acid;1H-indole?
The InChIKey is BEEQBJBBAASYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.2C2H4O2/c1-2-4-8-7(3-1)5-6-9-8;2*1-2(3)4/h1-6,9H;2*1H3,(H,3,4).
What are the key properties of acetic acid;1H-indole?
acetic acid;1H-indole has a molecular weight of 237.25 g/mol, XLogP of 2.35, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1H-indole is sourced from PubChem (CID 67663544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).