(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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Related Compounds

3-(3-phenylpropyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxamide
CID 123557711
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
CID 121289344
3-(4-chlorobutyl)-1H-indole-5-carbaldehyde
CID 125481963
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
N-methyl-4-(5-phenylmethoxy-1H-indol-3-yl)butanamide
CID 157150353
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
2-[5-(2-phenylethyl)-1H-indol-3-yl]ethanamine
CID 22419950
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
CID 175282584
3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 69189057

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).