3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one

C19H18N2O2 — CID 46845466

IUPAC3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one
SMILESCC#CCC1(Nc2ccc(OC)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C19H18N2O2/c1-3-4-13-19(21-14-9-11-15(23-2)12-10-14)16-7-5-6-8-17(16)20-18(19)22/h5-12,21H,13H2,1-2H3,(H,20,22)
InChIKeyPHGTZDUGFFSXBH-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.37
Rot. Bonds4

About 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one

3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one (PubChem CID 46845466) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one.

Molecular Properties

Compound Name3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one
PubChem CID46845466
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one
SMILESCC#CCC1(Nc2ccc(OC)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C19H18N2O2/c1-3-4-13-19(21-14-9-11-15(23-2)12-10-14)16-7-5-6-8-17(16)20-18(19)22/h5-12,21H,13H2,1-2H3,(H,20,22)
InChIKeyPHGTZDUGFFSXBH-UHFFFAOYSA-N
XLogP3.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one
CID 46845599
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one
CID 57380045
(3R)-3-anilino-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 132839196
2'-(4-methoxyanilino)spiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one
CID 132546315
1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one
CID 46845735
(3R,3'S,5'S)-N-(4-methoxyphenyl)-5'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carboxamide
CID 7097645
(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one
CID 122375786
(2R,5S)-3-(4-methoxyphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 902536
3-hydroxy-3-(2-hydroxy-5-methoxyphenyl)-1H-indol-2-one
CID 15857499
3-ethyl-3-(phenylmethoxyamino)-1H-indol-2-one
CID 86047957
(3R,3'S,5'R)-N-(4-methoxyphenyl)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 7097418
3-(2-fluoro-5-methoxyphenyl)-3-hydroxy-1H-indol-2-one
CID 163232497

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one?
The IUPAC name of 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one (CID 46845466) is 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one.
What is the SMILES notation for 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one?
The canonical SMILES for 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one is CC#CCC1(Nc2ccc(OC)cc2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one?
The InChIKey is PHGTZDUGFFSXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-3-4-13-19(21-14-9-11-15(23-2)12-10-14)16-7-5-6-8-17(16)20-18(19)22/h5-12,21H,13H2,1-2H3,(H,20,22).
What are the key properties of 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one?
3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one has a molecular weight of 306.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one is sourced from PubChem (CID 46845466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).