5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one

C17H16N2O2 — CID 84758268

IUPAC5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one
SMILESCC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(N)cc1
InChIInChI=1S/C17H16N2O2/c1-11(20)13-4-7-16-14(8-13)9-17(21)19(16)10-12-2-5-15(18)6-3-12/h2-8H,9-10,18H2,1H3
InChIKeyMFUVHFLNVYNBPF-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.56
Rot. Bonds3

About 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one

5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one (PubChem CID 84758268) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one
PubChem CID84758268
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one
SMILESCC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(N)cc1
InChIInChI=1S/C17H16N2O2/c1-11(20)13-4-7-16-14(8-13)9-17(21)19(16)10-12-2-5-15(18)6-3-12/h2-8H,9-10,18H2,1H3
InChIKeyMFUVHFLNVYNBPF-UHFFFAOYSA-N
XLogP2.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one?
The IUPAC name of 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one (CID 84758268) is 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one.
What is the SMILES notation for 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one?
The canonical SMILES for 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one is CC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(N)cc1.
What is the InChIKey of 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one?
The InChIKey is MFUVHFLNVYNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11(20)13-4-7-16-14(8-13)9-17(21)19(16)10-12-2-5-15(18)6-3-12/h2-8H,9-10,18H2,1H3.
What are the key properties of 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one?
5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one has a molecular weight of 280.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one is sourced from PubChem (CID 84758268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).