2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C24H31N3O3 — CID 30740059

IUPAC2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(OC)c(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)c1
InChIInChI=1S/C24H31N3O3/c1-18-14-19-6-4-5-7-22(19)27(18)24(28)17-26-12-10-25(11-13-26)16-20-15-21(29-2)8-9-23(20)30-3/h4-9,15,18H,10-14,16-17H2,1-3H3/t18-/m1/s1
InChIKeyCNSLJGGREUXDPB-GOSISDBHSA-N
MW409.53 g/mol
LogP2.80
Rot. Bonds6

About 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 30740059) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID30740059
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(OC)c(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)c1
InChIInChI=1S/C24H31N3O3/c1-18-14-19-6-4-5-7-22(19)27(18)24(28)17-26-12-10-25(11-13-26)16-20-15-21(29-2)8-9-23(20)30-3/h4-9,15,18H,10-14,16-17H2,1-3H3/t18-/m1/s1
InChIKeyCNSLJGGREUXDPB-GOSISDBHSA-N
XLogP2.80
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 30740059) is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is COc1ccc(OC)c(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)c1.
What is the InChIKey of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is CNSLJGGREUXDPB-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-18-14-19-6-4-5-7-22(19)27(18)24(28)17-26-12-10-25(11-13-26)16-20-15-21(29-2)8-9-23(20)30-3/h4-9,15,18H,10-14,16-17H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 409.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 30740059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).