2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone

C17H21ClN2O2 — CID 136584576

IUPAC2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](CO)CCN1C(=O)Cc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O2/c1-11-6-12(10-21)4-5-20(11)17(22)7-13-9-19-16-3-2-14(18)8-15(13)16/h2-3,8-9,11-12,19,21H,4-7,10H2,1H3/t11-,12-/m1/s1
InChIKeyBRIBHUJHCKTSGD-VXGBXAGGSA-N
MW320.82 g/mol
LogP2.98
Rot. Bonds3

About 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone

2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone (PubChem CID 136584576) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone
PubChem CID136584576
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](CO)CCN1C(=O)Cc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O2/c1-11-6-12(10-21)4-5-20(11)17(22)7-13-9-19-16-3-2-14(18)8-15(13)16/h2-3,8-9,11-12,19,21H,4-7,10H2,1H3/t11-,12-/m1/s1
InChIKeyBRIBHUJHCKTSGD-VXGBXAGGSA-N
XLogP2.98
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-amino-2-methylpiperidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 115312222
ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 110413453
2-(5-chloro-1H-indol-3-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 110413074
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111508554
1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one
CID 166554148
2-(5-chloro-1H-indol-3-yl)acetate
CID 21122976
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
2-(5-chloro-1H-indol-3-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113209558
4-(5-chloro-1H-indol-3-yl)butan-2-one
CID 28806460
2-(5-chloro-1H-indol-3-yl)-N-methoxyacetamide
CID 110611810
2-(6-chloro-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110849782
2-(5-chloro-1H-indol-3-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
CID 110419820

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone (CID 136584576) is 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone is C[C@@H]1C[C@H](CO)CCN1C(=O)Cc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is BRIBHUJHCKTSGD-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-11-6-12(10-21)4-5-20(11)17(22)7-13-9-19-16-3-2-14(18)8-15(13)16/h2-3,8-9,11-12,19,21H,4-7,10H2,1H3/t11-,12-/m1/s1.
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone?
2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 320.82 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-1-[(2R,4R)-4-(hydroxymethyl)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 136584576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).