1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone

C23H29N3O3 — CID 92665737

IUPAC1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C[C@@H](O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-17(27)26-10-9-18-15-19(3-8-22(18)26)23(28)16-24-11-13-25(14-12-24)20-4-6-21(29-2)7-5-20/h3-8,15,23,28H,9-14,16H2,1-2H3/t23-/m1/s1
InChIKeyYXEDHLVASDSUSQ-HSZRJFAPSA-N
MW395.50 g/mol
LogP2.46
Rot. Bonds5

About 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone

1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 92665737) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID92665737
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C[C@@H](O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-17(27)26-10-9-18-15-19(3-8-22(18)26)23(28)16-24-11-13-25(14-12-24)20-4-6-21(29-2)7-5-20/h3-8,15,23,28H,9-14,16H2,1-2H3/t23-/m1/s1
InChIKeyYXEDHLVASDSUSQ-HSZRJFAPSA-N
XLogP2.46
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 92553061
1-[6-[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16677020
1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 92549420
1-[5-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydroindol-1-yl]ethanone
CID 53109962
1-[6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 46954781
1-[6-[(1S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 92553059
cyclopropyl-[6-[(1S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 51588951
(1S)-1-(1H-indol-6-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanol
CID 92701020
1-[6-[(1R)-2-(4-tert-butylpiperidin-1-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 51501002
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-[5-(1-hydroxy-2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 16676715
1-[6-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46965248

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone (CID 92665737) is 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone is COc1ccc(N2CCN(C[C@@H](O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1.
What is the InChIKey of 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is YXEDHLVASDSUSQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(27)26-10-9-18-15-19(3-8-22(18)26)23(28)16-24-11-13-25(14-12-24)20-4-6-21(29-2)7-5-20/h3-8,15,23,28H,9-14,16H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone?
1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 395.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 92665737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).