(E)-3-(1H-indol-3-yl)prop-2-enoic acid

C11H9NO2 — CID 5375048

IUPAC(E)-3-(1H-indol-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
InChIKeyPLVPPLCLBIEYEA-AATRIKPKSA-N
MW187.20 g/mol
LogP2.27
Rot. Bonds2

About (E)-3-(1H-indol-3-yl)prop-2-enoic acid

(E)-3-(1H-indol-3-yl)prop-2-enoic acid (PubChem CID 5375048) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)prop-2-enoic acid
PubChem CID5375048
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name(E)-3-(1H-indol-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
InChIKeyPLVPPLCLBIEYEA-AATRIKPKSA-N
XLogP2.27
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1H-indol-3-yl)prop-2-enoic acid (CID 5375048) is (E)-3-(1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-indol-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is PLVPPLCLBIEYEA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+.
What are the key properties of (E)-3-(1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 187.20 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 5375048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).