(3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

C21H30ClN3O — CID 139811565

IUPAC(3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1N[C@@H]2CCCC[C@H]2C1CCN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H30ClN3O/c22-17-5-3-4-16(14-17)15-25-12-10-24(11-13-25)9-8-19-18-6-1-2-7-20(18)23-21(19)26/h3-5,14,18-20H,1-2,6-13,15H2,(H,23,26)/t18-,19?,20+/m0/s1
InChIKeyXSUIVBPZAOIPPH-SJBAFXMYSA-N
MW375.94 g/mol
LogP3.15
Rot. Bonds5

About (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

(3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (PubChem CID 139811565) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
PubChem CID139811565
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name(3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1N[C@@H]2CCCC[C@H]2C1CCN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H30ClN3O/c22-17-5-3-4-16(14-17)15-25-12-10-24(11-13-25)9-8-19-18-6-1-2-7-20(18)23-21(19)26/h3-5,14,18-20H,1-2,6-13,15H2,(H,23,26)/t18-,19?,20+/m0/s1
InChIKeyXSUIVBPZAOIPPH-SJBAFXMYSA-N
XLogP3.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
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1-[(3-chlorophenyl)methyl]piperidin-4-amine
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4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
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1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 7108986
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The IUPAC name of (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (CID 139811565) is (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.
What is the SMILES notation for (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The canonical SMILES for (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is O=C1N[C@@H]2CCCC[C@H]2C1CCN1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The InChIKey is XSUIVBPZAOIPPH-SJBAFXMYSA-N. The full InChI is InChI=1S/C21H30ClN3O/c22-17-5-3-4-16(14-17)15-25-12-10-24(11-13-25)9-8-19-18-6-1-2-7-20(18)23-21(19)26/h3-5,14,18-20H,1-2,6-13,15H2,(H,23,26)/t18-,19?,20+/m0/s1.
What are the key properties of (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
(3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one has a molecular weight of 375.94 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is sourced from PubChem (CID 139811565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).