[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone

C20H27N3O3 — CID 29088018

IUPAC[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)c2ccccc21
InChIInChI=1S/C20H27N3O3/c1-21-12-16(15-4-2-3-5-17(15)21)20(26)23-11-8-18(19(25)13-23)22-9-6-14(24)7-10-22/h2-5,12,14,18-19,24-25H,6-11,13H2,1H3/t18-,19-/m1/s1
InChIKeyIIZZUABZSSNESG-RTBURBONSA-N
MW357.45 g/mol
LogP1.21
Rot. Bonds2

About [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone

[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone (PubChem CID 29088018) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone
PubChem CID29088018
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)c2ccccc21
InChIInChI=1S/C20H27N3O3/c1-21-12-16(15-4-2-3-5-17(15)21)20(26)23-11-8-18(19(25)13-23)22-9-6-14(24)7-10-22/h2-5,12,14,18-19,24-25H,6-11,13H2,1H3/t18-,19-/m1/s1
InChIKeyIIZZUABZSSNESG-RTBURBONSA-N
XLogP1.21
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
CID 9225632
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
CID 166081487
(1-tert-butylindol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 158055671
3-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carbonyl]-1-methylquinolin-4-one
CID 91840033
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
(1-methylindol-3-yl)-(3-phenyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 75258654
1-(4-hydroxypiperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 96668513
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(1-methylindol-3-yl)methanone
CID 171512086

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone (CID 29088018) is [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone is Cn1cc(C(=O)N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)c2ccccc21.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone?
The InChIKey is IIZZUABZSSNESG-RTBURBONSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-21-12-16(15-4-2-3-5-17(15)21)20(26)23-11-8-18(19(25)13-23)22-9-6-14(24)7-10-22/h2-5,12,14,18-19,24-25H,6-11,13H2,1H3/t18-,19-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone?
[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone has a molecular weight of 357.45 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone is sourced from PubChem (CID 29088018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).