2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione

C16H14N2O2 — CID 69165101

IUPAC2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESNCCc1cn(C2=CC(=O)C=CC2=O)c2ccccc12
InChIInChI=1S/C16H14N2O2/c17-8-7-11-10-18(14-4-2-1-3-13(11)14)15-9-12(19)5-6-16(15)20/h1-6,9-10H,7-8,17H2
InChIKeyUZWDVGVUGVTPQD-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.69
Rot. Bonds3

About 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione

2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 69165101) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID69165101
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESNCCc1cn(C2=CC(=O)C=CC2=O)c2ccccc12
InChIInChI=1S/C16H14N2O2/c17-8-7-11-10-18(14-4-2-1-3-13(11)14)15-9-12(19)5-6-16(15)20/h1-6,9-10H,7-8,17H2
InChIKeyUZWDVGVUGVTPQD-UHFFFAOYSA-N
XLogP1.69
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione (CID 69165101) is 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione is NCCc1cn(C2=CC(=O)C=CC2=O)c2ccccc12.
What is the InChIKey of 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UZWDVGVUGVTPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-8-7-11-10-18(14-4-2-1-3-13(11)14)15-9-12(19)5-6-16(15)20/h1-6,9-10H,7-8,17H2.
What are the key properties of 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione?
2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 266.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)indol-1-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 69165101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).