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

C22H24ClFN4O2 — CID 58467500

IUPAC6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
SMILESC[C@@H]1CN(C(=O)CNc2ccc3c(c2)N(C)C(=O)C3)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H24ClFN4O2/c1-14-13-27(7-8-28(14)17-5-6-18(23)19(24)11-17)22(30)12-25-16-4-3-15-9-21(29)26(2)20(15)10-16/h3-6,10-11,14,25H,7-9,12-13H2,1-2H3/t14-/m1/s1
InChIKeySXSLQBQHHUNZKZ-CQSZACIVSA-N
MW430.91 g/mol
LogP3.15
Rot. Bonds4

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

6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one (PubChem CID 58467500) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
PubChem CID58467500
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC Name6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
SMILESC[C@@H]1CN(C(=O)CNc2ccc3c(c2)N(C)C(=O)C3)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H24ClFN4O2/c1-14-13-27(7-8-28(14)17-5-6-18(23)19(24)11-17)22(30)12-25-16-4-3-15-9-21(29)26(2)20(15)10-16/h3-6,10-11,14,25H,7-9,12-13H2,1-2H3/t14-/m1/s1
InChIKeySXSLQBQHHUNZKZ-CQSZACIVSA-N
XLogP3.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The IUPAC name of 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one (CID 58467500) is 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The canonical SMILES for 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one is C[C@@H]1CN(C(=O)CNc2ccc3c(c2)N(C)C(=O)C3)CCN1c1ccc(Cl)c(F)c1.
What is the InChIKey of 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The InChIKey is SXSLQBQHHUNZKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-14-13-27(7-8-28(14)17-5-6-18(23)19(24)11-17)22(30)12-25-16-4-3-15-9-21(29)26(2)20(15)10-16/h3-6,10-11,14,25H,7-9,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one has a molecular weight of 430.91 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 58467500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).