1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one

C25H32N2O4 — CID 16676853

IUPAC1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(C(O)CN3CCCC(O)(c4ccccc4OC)C3)ccc21
InChIInChI=1S/C25H32N2O4/c1-3-24(29)27-14-11-18-15-19(9-10-21(18)27)22(28)16-26-13-6-12-25(30,17-26)20-7-4-5-8-23(20)31-2/h4-5,7-10,15,22,28,30H,3,6,11-14,16-17H2,1-2H3
InChIKeyBYBQVVZADSKVRJ-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.01
Rot. Bonds6

About 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one

1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 16676853) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID16676853
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(C(O)CN3CCCC(O)(c4ccccc4OC)C3)ccc21
InChIInChI=1S/C25H32N2O4/c1-3-24(29)27-14-11-18-15-19(9-10-21(18)27)22(28)16-26-13-6-12-25(30,17-26)20-7-4-5-8-23(20)31-2/h4-5,7-10,15,22,28,30H,3,6,11-14,16-17H2,1-2H3
InChIKeyBYBQVVZADSKVRJ-UHFFFAOYSA-N
XLogP3.01
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 51501018
(3S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-3-(2-methoxyphenyl)piperidin-3-ol
CID 51872176
1-[6-[(1S)-1-hydroxy-2-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51501144
N-[1-[2-hydroxy-2-(1-propanoyl-2,3-dihydroindol-5-yl)ethyl]-4-phenylpiperidin-4-yl]acetamide
CID 110220887
1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51872122
1-[5-(1-hydroxy-2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 16676715
1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51593609
1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
CID 92665737
1-[5-[hydroxy(pyrrolidin-2-yl)methyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 82340909
1-[2-hydroxy-2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-4-(2-methylphenyl)piperidin-4-ol
CID 46954808
1-[7-(1-hydroxypropyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82263716
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]-4-(2-methylphenyl)piperidin-4-ol
CID 16673267

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one (CID 16676853) is 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(C(O)CN3CCCC(O)(c4ccccc4OC)C3)ccc21.
What is the InChIKey of 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is BYBQVVZADSKVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-24(29)27-14-11-18-15-19(9-10-21(18)27)22(28)16-26-13-6-12-25(30,17-26)20-7-4-5-8-23(20)31-2/h4-5,7-10,15,22,28,30H,3,6,11-14,16-17H2,1-2H3.
What are the key properties of 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 424.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-hydroxy-2-[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 16676853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).