amino 3-(1-benzylindol-5-yl)prop-2-enoate

C18H16N2O2 — CID 76793084

IUPACamino 3-(1-benzylindol-5-yl)prop-2-enoate
SMILESNOC(=O)C=Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C18H16N2O2/c19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12H,13,19H2
InChIKeyCKHVVWKNPCILQD-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.12
Rot. Bonds4

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

amino 3-(1-benzylindol-5-yl)prop-2-enoate (PubChem CID 76793084) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is amino 3-(1-benzylindol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameamino 3-(1-benzylindol-5-yl)prop-2-enoate
PubChem CID76793084
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Nameamino 3-(1-benzylindol-5-yl)prop-2-enoate
SMILESNOC(=O)C=Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C18H16N2O2/c19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12H,13,19H2
InChIKeyCKHVVWKNPCILQD-UHFFFAOYSA-N
XLogP3.12
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of amino 3-(1-benzylindol-5-yl)prop-2-enoate?
The IUPAC name of amino 3-(1-benzylindol-5-yl)prop-2-enoate (CID 76793084) is amino 3-(1-benzylindol-5-yl)prop-2-enoate.
What is the SMILES notation for amino 3-(1-benzylindol-5-yl)prop-2-enoate?
The canonical SMILES for amino 3-(1-benzylindol-5-yl)prop-2-enoate is NOC(=O)C=Cc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of amino 3-(1-benzylindol-5-yl)prop-2-enoate?
The InChIKey is CKHVVWKNPCILQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12H,13,19H2.
What are the key properties of amino 3-(1-benzylindol-5-yl)prop-2-enoate?
amino 3-(1-benzylindol-5-yl)prop-2-enoate has a molecular weight of 292.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-(1-benzylindol-5-yl)prop-2-enoate is sourced from PubChem (CID 76793084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).