amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate

C17H14N2O2 — CID 58460261

IUPACamino (E)-3-(1-phenylindol-5-yl)prop-2-enoate
SMILESNOC(=O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C17H14N2O2/c18-21-17(20)9-7-13-6-8-16-14(12-13)10-11-19(16)15-4-2-1-3-5-15/h1-12H,18H2/b9-7+
InChIKeyPSXOVSIQPQQWGQ-VQHVLOKHSA-N
MW278.31 g/mol
LogP3.06
Rot. Bonds3

About amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate

amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate (PubChem CID 58460261) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameamino (E)-3-(1-phenylindol-5-yl)prop-2-enoate
PubChem CID58460261
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Nameamino (E)-3-(1-phenylindol-5-yl)prop-2-enoate
SMILESNOC(=O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C17H14N2O2/c18-21-17(20)9-7-13-6-8-16-14(12-13)10-11-19(16)15-4-2-1-3-5-15/h1-12H,18H2/b9-7+
InChIKeyPSXOVSIQPQQWGQ-VQHVLOKHSA-N
XLogP3.06
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-phenylindol-5-yl)prop-2-enoic acid
CID 68517943
amino 3-(1-benzylindol-5-yl)prop-2-enoate
CID 76793084
methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate
CID 154926307
amino 3-phenylprop-2-enoate
CID 67189797
amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate
CID 67561854
2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid
CID 89264173
amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate
CID 67563232
methyl (E)-3-(1-methylindol-5-yl)prop-2-enoate
CID 67563454
(1-phenylindol-5-yl)methanamine
CID 171652016
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
bis(amino 1-benzylindole-5-carboxylate);amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate
CID 160937252
1-(4-carbamoylphenyl)indole-5-carboxylic acid
CID 59626065

Frequently Asked Questions

What is the IUPAC name of amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate?
The IUPAC name of amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate (CID 58460261) is amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate.
What is the SMILES notation for amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate?
The canonical SMILES for amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate is NOC(=O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1.
What is the InChIKey of amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate?
The InChIKey is PSXOVSIQPQQWGQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14N2O2/c18-21-17(20)9-7-13-6-8-16-14(12-13)10-11-19(16)15-4-2-1-3-5-15/h1-12H,18H2/b9-7+.
What are the key properties of amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate?
amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate is sourced from PubChem (CID 58460261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).