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

C25H33N3O — CID 70128002

IUPAC1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCCc1ccc(CN2CCN(CC(=O)N3c4ccccc4[C@H](C)[C@@H]3C)CC2)cc1
InChIInChI=1S/C25H33N3O/c1-4-21-9-11-22(12-10-21)17-26-13-15-27(16-14-26)18-25(29)28-20(3)19(2)23-7-5-6-8-24(23)28/h5-12,19-20H,4,13-18H2,1-3H3/t19-,20+/m1/s1
InChIKeyMWHIJBYHEXKHGU-UXHICEINSA-N
MW391.56 g/mol
LogP3.91
Rot. Bonds5

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

1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 70128002) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID70128002
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCCc1ccc(CN2CCN(CC(=O)N3c4ccccc4[C@H](C)[C@@H]3C)CC2)cc1
InChIInChI=1S/C25H33N3O/c1-4-21-9-11-22(12-10-21)17-26-13-15-27(16-14-26)18-25(29)28-20(3)19(2)23-7-5-6-8-24(23)28/h5-12,19-20H,4,13-18H2,1-3H3/t19-,20+/m1/s1
InChIKeyMWHIJBYHEXKHGU-UXHICEINSA-N
XLogP3.91
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
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1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 70126556
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1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone (CID 70128002) is 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone is CCc1ccc(CN2CCN(CC(=O)N3c4ccccc4[C@H](C)[C@@H]3C)CC2)cc1.
What is the InChIKey of 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is MWHIJBYHEXKHGU-UXHICEINSA-N. The full InChI is InChI=1S/C25H33N3O/c1-4-21-9-11-22(12-10-21)17-26-13-15-27(16-14-26)18-25(29)28-20(3)19(2)23-7-5-6-8-24(23)28/h5-12,19-20H,4,13-18H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone?
1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 391.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 70128002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).