[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone

C21H29N3O — CID 97122706

IUPAC[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)c2[nH]c(C(=O)N3CC(N4CCCC[C@@H]4C)C3)c(C)c2c1
InChIInChI=1S/C21H29N3O/c1-13-9-14(2)19-18(10-13)16(4)20(22-19)21(25)23-11-17(12-23)24-8-6-5-7-15(24)3/h9-10,15,17,22H,5-8,11-12H2,1-4H3/t15-/m0/s1
InChIKeyQDIDDJRPXVPRED-HNNXBMFYSA-N
MW339.48 g/mol
LogP3.79
Rot. Bonds2

About [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone

[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone (PubChem CID 97122706) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
PubChem CID97122706
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1cc(C)c2[nH]c(C(=O)N3CC(N4CCCC[C@@H]4C)C3)c(C)c2c1
InChIInChI=1S/C21H29N3O/c1-13-9-14(2)19-18(10-13)16(4)20(22-19)21(25)23-11-17(12-23)24-8-6-5-7-15(24)3/h9-10,15,17,22H,5-8,11-12H2,1-4H3/t15-/m0/s1
InChIKeyQDIDDJRPXVPRED-HNNXBMFYSA-N
XLogP3.79
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
CID 72927870
(3,5-dimethyl-1-benzofuran-2-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 70731536
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
CID 70744669
[(2S)-2-pyridin-2-ylpiperidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone
CID 97137913
(4-chloro-2-hydroxyphenyl)-[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone
CID 97189656
2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97141903
5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 162632260
(5-fluoro-1-benzofuran-2-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 118763819
(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 77087976
[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]methanone
CID 97197985
N-(2-chloro-6-methylphenyl)-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 97268968
N-[(2-methylphenyl)methyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
CID 119074138

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone?
The IUPAC name of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone (CID 97122706) is [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone?
The canonical SMILES for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone is Cc1cc(C)c2[nH]c(C(=O)N3CC(N4CCCC[C@@H]4C)C3)c(C)c2c1.
What is the InChIKey of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone?
The InChIKey is QDIDDJRPXVPRED-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-13-9-14(2)19-18(10-13)16(4)20(22-19)21(25)23-11-17(12-23)24-8-6-5-7-15(24)3/h9-10,15,17,22H,5-8,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone?
[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone has a molecular weight of 339.48 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(3,5,7-trimethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 97122706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).