3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one

About 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one

3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one (PubChem CID 91245599) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one.

Molecular Properties

Compound Name	3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
PubChem CID	91245599
Molecular Formula	C29H30FN3O2
Molecular Weight	471.58 g/mol
Exact Mass	471.23
IUPAC Name	3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
SMILES	Cc1c(CC(=O)C2C[C@@H](C)N[C@@H](C)C2)c[nH]c1C=C1C(=O)Nc2cccc(-c3ccccc3F)c21
InChI	InChI=1S/C29H30FN3O2/c1-16-11-19(12-17(2)32-16)27(34)13-20-15-31-26(18(20)3)14-23-28-22(21-7-4-5-9-24(21)30)8-6-10-25(28)33-29(23)35/h4-10,14-17,19,31-32H,11-13H2,1-3H3,(H,33,35)/t16-,17+,19?
InChIKey	YTPGXDUPRZQHMH-JJTKIYQPSA-N
XLogP	5.51
TPSA	73.99 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?

The IUPAC name of 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one (CID 91245599) is 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one.

What is the SMILES notation for 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?

The canonical SMILES for 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one is Cc1c(CC(=O)C2C[C@@H](C)N[C@@H](C)C2)c[nH]c1C=C1C(=O)Nc2cccc(-c3ccccc3F)c21.

What is the InChIKey of 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?

The InChIKey is YTPGXDUPRZQHMH-JJTKIYQPSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-16-11-19(12-17(2)32-16)27(34)13-20-15-31-26(18(20)3)14-23-28-22(21-7-4-5-9-24(21)30)8-6-10-25(28)33-29(23)35/h4-10,14-17,19,31-32H,11-13H2,1-3H3,(H,33,35)/t16-,17+,19?.

What are the key properties of 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one?

3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one has a molecular weight of 471.58 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one is sourced from PubChem (CID 91245599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).