1-phenylethyl 5-amino-1H-indole-2-carboxylate

C17H16N2O2 — CID 107363350

IUPAC1-phenylethyl 5-amino-1H-indole-2-carboxylate
SMILESCC(OC(=O)c1cc2cc(N)ccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-11(12-5-3-2-4-6-12)21-17(20)16-10-13-9-14(18)7-8-15(13)19-16/h2-11,19H,18H2,1H3
InChIKeyFNDLRFCEGNBYRB-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.67
Rot. Bonds3

About 1-phenylethyl 5-amino-1H-indole-2-carboxylate

1-phenylethyl 5-amino-1H-indole-2-carboxylate (PubChem CID 107363350) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-phenylethyl 5-amino-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 5-amino-1H-indole-2-carboxylate
PubChem CID107363350
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1-phenylethyl 5-amino-1H-indole-2-carboxylate
SMILESCC(OC(=O)c1cc2cc(N)ccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-11(12-5-3-2-4-6-12)21-17(20)16-10-13-9-14(18)7-8-15(13)19-16/h2-11,19H,18H2,1H3
InChIKeyFNDLRFCEGNBYRB-UHFFFAOYSA-N
XLogP3.67
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 5-amino-1H-indole-2-carboxylate?
The IUPAC name of 1-phenylethyl 5-amino-1H-indole-2-carboxylate (CID 107363350) is 1-phenylethyl 5-amino-1H-indole-2-carboxylate.
What is the SMILES notation for 1-phenylethyl 5-amino-1H-indole-2-carboxylate?
The canonical SMILES for 1-phenylethyl 5-amino-1H-indole-2-carboxylate is CC(OC(=O)c1cc2cc(N)ccc2[nH]1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 5-amino-1H-indole-2-carboxylate?
The InChIKey is FNDLRFCEGNBYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11(12-5-3-2-4-6-12)21-17(20)16-10-13-9-14(18)7-8-15(13)19-16/h2-11,19H,18H2,1H3.
What are the key properties of 1-phenylethyl 5-amino-1H-indole-2-carboxylate?
1-phenylethyl 5-amino-1H-indole-2-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 5-amino-1H-indole-2-carboxylate is sourced from PubChem (CID 107363350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).