(2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone

C18H21N5O2 — CID 167775691

IUPAC(2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCCC(O)(c4cn[nH]n4)C3)cc2c1C
InChIInChI=1S/C18H21N5O2/c1-11-12(2)20-15-5-4-13(8-14(11)15)17(24)23-7-3-6-18(25,10-23)16-9-19-22-21-16/h4-5,8-9,20,25H,3,6-7,10H2,1-2H3,(H,19,21,22)
InChIKeyBGKRHGPLVHXOLL-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.03
Rot. Bonds2

About (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone

(2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone (PubChem CID 167775691) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
PubChem CID167775691
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCCC(O)(c4cn[nH]n4)C3)cc2c1C
InChIInChI=1S/C18H21N5O2/c1-11-12(2)20-15-5-4-13(8-14(11)15)17(24)23-7-3-6-18(25,10-23)16-9-19-22-21-16/h4-5,8-9,20,25H,3,6-7,10H2,1-2H3,(H,19,21,22)
InChIKeyBGKRHGPLVHXOLL-UHFFFAOYSA-N
XLogP2.03
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-(1H-indol-6-yl)methanone
CID 128980534
[4-(cyclopropylmethoxy)phenyl]-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
CID 167902588
(3-ethyl-4-pyridinyl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
CID 128981867
(4-bromo-1H-pyrrol-2-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
CID 128980454
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125006215
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 167750937
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
(2,3-dimethyl-1H-indol-5-yl)-(3-ethylpiperidin-1-yl)methanone
CID 43430156
(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 138041779
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 167904925
[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
CID 128981886

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone (CID 167775691) is (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone is Cc1[nH]c2ccc(C(=O)N3CCCC(O)(c4cn[nH]n4)C3)cc2c1C.
What is the InChIKey of (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is BGKRHGPLVHXOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-11-12(2)20-15-5-4-13(8-14(11)15)17(24)23-7-3-6-18(25,10-23)16-9-19-22-21-16/h4-5,8-9,20,25H,3,6-7,10H2,1-2H3,(H,19,21,22).
What are the key properties of (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone?
(2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-5-yl)-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 167775691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).