3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one

C25H22N2O — CID 132565539

IUPAC3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one
SMILESCC1(CC#Cc2cccc(N)c2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N2O/c1-25(16-8-12-19-11-7-13-21(26)17-19)22-14-5-6-15-23(22)27(24(25)28)18-20-9-3-2-4-10-20/h2-7,9-11,13-15,17H,16,18,26H2,1H3
InChIKeyGVXXNMINWVDWAT-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.52
Rot. Bonds3

About 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one

3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one (PubChem CID 132565539) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one
PubChem CID132565539
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one
SMILESCC1(CC#Cc2cccc(N)c2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N2O/c1-25(16-8-12-19-11-7-13-21(26)17-19)22-14-5-6-15-23(22)27(24(25)28)18-20-9-3-2-4-10-20/h2-7,9-11,13-15,17H,16,18,26H2,1H3
InChIKeyGVXXNMINWVDWAT-UHFFFAOYSA-N
XLogP4.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
benzyl (3S)-3-methyl-2-oxo-3-(3-phenylprop-2-ynyl)indole-1-carboxylate
CID 162678731
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
(3R)-3-amino-1-benzyl-5-methyl-3-(2-phenylethynyl)indol-2-one
CID 57379529
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one
CID 115557406
2-(1-benzyl-4-methoxy-3-methyl-2-oxoindol-3-yl)acetic acid
CID 175312070
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
CID 132544016
CID 132544016
1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one
CID 134845634

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one?
The IUPAC name of 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one (CID 132565539) is 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one.
What is the SMILES notation for 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one?
The canonical SMILES for 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one is CC1(CC#Cc2cccc(N)c2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one?
The InChIKey is GVXXNMINWVDWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O/c1-25(16-8-12-19-11-7-13-21(26)17-19)22-14-5-6-15-23(22)27(24(25)28)18-20-9-3-2-4-10-20/h2-7,9-11,13-15,17H,16,18,26H2,1H3.
What are the key properties of 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one?
3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one has a molecular weight of 366.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one is sourced from PubChem (CID 132565539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).