2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone

C23H28ClN3O — CID 22953120

IUPAC2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@@H]1[C@@H](C)c2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O/c1-17-18(2)27(22-6-4-3-5-21(17)22)23(28)16-26-13-11-25(12-14-26)15-19-7-9-20(24)10-8-19/h3-10,17-18H,11-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyPASKDVYJTCOFHQ-QZTJIDSGSA-N
MW397.95 g/mol
LogP4.00
Rot. Bonds4

About 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone

2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 22953120) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID22953120
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@@H]1[C@@H](C)c2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O/c1-17-18(2)27(22-6-4-3-5-21(17)22)23(28)16-26-13-11-25(12-14-26)15-19-7-9-20(24)10-8-19/h3-10,17-18H,11-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyPASKDVYJTCOFHQ-QZTJIDSGSA-N
XLogP4.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone (CID 22953120) is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone is C[C@@H]1[C@@H](C)c2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is PASKDVYJTCOFHQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-17-18(2)27(22-6-4-3-5-21(17)22)23(28)16-26-13-11-25(12-14-26)15-19-7-9-20(24)10-8-19/h3-10,17-18H,11-16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone?
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 397.95 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2R,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 22953120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).