(E)-3-(1-phenylindol-5-yl)prop-2-enoic acid

C17H13NO2 — CID 68517943

IUPAC(E)-3-(1-phenylindol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C17H13NO2/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+
InChIKeyKJHLVAFWVQMVDR-VQHVLOKHSA-N
MW263.30 g/mol
LogP3.73
Rot. Bonds3

About (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid

(E)-3-(1-phenylindol-5-yl)prop-2-enoic acid (PubChem CID 68517943) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-phenylindol-5-yl)prop-2-enoic acid
PubChem CID68517943
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name(E)-3-(1-phenylindol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C17H13NO2/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+
InChIKeyKJHLVAFWVQMVDR-VQHVLOKHSA-N
XLogP3.73
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate
CID 58460261
2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid
CID 89264173
methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate
CID 154926307
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[1-phenyl-3-(1-phenylcyclopropanecarbonyl)indol-5-yl]prop-2-enoic acid
CID 68521115
6-[(E)-2-carboxyethenyl]naphthalen-2-olate
CID 54710469
(1-phenylindol-5-yl)methanamine
CID 171652016
amino 3-(1-benzylindol-5-yl)prop-2-enoate
CID 76793084
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid (CID 68517943) is (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1.
What is the InChIKey of (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid?
The InChIKey is KJHLVAFWVQMVDR-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H13NO2/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+.
What are the key properties of (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid?
(E)-3-(1-phenylindol-5-yl)prop-2-enoic acid has a molecular weight of 263.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenylindol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 68517943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).