6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one

C22H23ClF2N4O2 — CID 58467631

IUPAC6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
SMILESC[C@@H]1CN(c2cc(F)c(Cl)c(F)c2)CCN1C(=O)CNc1ccc2c(c1)N(C)C(=O)C2
InChIInChI=1S/C22H23ClF2N4O2/c1-13-12-28(16-9-17(24)22(23)18(25)10-16)5-6-29(13)21(31)11-26-15-4-3-14-7-20(30)27(2)19(14)8-15/h3-4,8-10,13,26H,5-7,11-12H2,1-2H3/t13-/m1/s1
InChIKeyJBIIVBKVRBPIIY-CYBMUJFWSA-N
MW448.90 g/mol
LogP3.29
Rot. Bonds4

About 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one

6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one (PubChem CID 58467631) has the molecular formula C22H23ClF2N4O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
PubChem CID58467631
Molecular FormulaC22H23ClF2N4O2
Molecular Weight448.90 g/mol
Exact Mass448.15
IUPAC Name6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
SMILESC[C@@H]1CN(c2cc(F)c(Cl)c(F)c2)CCN1C(=O)CNc1ccc2c(c1)N(C)C(=O)C2
InChIInChI=1S/C22H23ClF2N4O2/c1-13-12-28(16-9-17(24)22(23)18(25)10-16)5-6-29(13)21(31)11-26-15-4-3-14-7-20(30)27(2)19(14)8-15/h3-4,8-10,13,26H,5-7,11-12H2,1-2H3/t13-/m1/s1
InChIKeyJBIIVBKVRBPIIY-CYBMUJFWSA-N
XLogP3.29
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide
CID 58467530
6-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
CID 58467626
6-[[2-[(2R)-4-(3,5-difluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1H-naphthalen-2-one
CID 58467448
2-[(2R)-4-(3,5-difluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)acetamide
CID 58467672
2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)acetamide
CID 58467534
6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467737
2-(4-chloroanilino)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264535
6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467560
6-[[2-[(3R)-4-(4-chlorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-3,4-dihydro-1H-naphthalen-2-one
CID 58467795
1-[4-(4-acetyl-2-fluorophenyl)-2-methylpiperazin-1-yl]butan-1-one
CID 6486925
5-(hydroxymethylamino)-1-methyl-3H-indol-2-one
CID 115228674
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105411

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The IUPAC name of 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one (CID 58467631) is 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The canonical SMILES for 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one is C[C@@H]1CN(c2cc(F)c(Cl)c(F)c2)CCN1C(=O)CNc1ccc2c(c1)N(C)C(=O)C2.
What is the InChIKey of 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The InChIKey is JBIIVBKVRBPIIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2/c1-13-12-28(16-9-17(24)22(23)18(25)10-16)5-6-29(13)21(31)11-26-15-4-3-14-7-20(30)27(2)19(14)8-15/h3-4,8-10,13,26H,5-7,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one has a molecular weight of 448.90 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(2R)-4-(4-chloro-3,5-difluorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 58467631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).