(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid

C20H19NO2 — CID 68519223

IUPAC(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2[nH]cc(CCCc3ccccc3)c2c1
InChIInChI=1S/C20H19NO2/c22-20(23)12-10-16-9-11-19-18(13-16)17(14-21-19)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,21H,4,7-8H2,(H,22,23)/b12-10+
InChIKeyRPDIDMPQAIYGST-ZRDIBKRKSA-N
MW305.38 g/mol
LogP4.44
Rot. Bonds6

About (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid

(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid (PubChem CID 68519223) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid
PubChem CID68519223
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2[nH]cc(CCCc3ccccc3)c2c1
InChIInChI=1S/C20H19NO2/c22-20(23)12-10-16-9-11-19-18(13-16)17(14-21-19)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,21H,4,7-8H2,(H,22,23)/b12-10+
InChIKeyRPDIDMPQAIYGST-ZRDIBKRKSA-N
XLogP4.44
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.44
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-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid (CID 68519223) is (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2[nH]cc(CCCc3ccccc3)c2c1.
What is the InChIKey of (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid?
The InChIKey is RPDIDMPQAIYGST-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H19NO2/c22-20(23)12-10-16-9-11-19-18(13-16)17(14-21-19)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,21H,4,7-8H2,(H,22,23)/b12-10+.
What are the key properties of (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid?
(E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid has a molecular weight of 305.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-phenylpropyl)-1H-indol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 68519223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).