(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone

C16H21N3O — CID 65418753

IUPAC(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCNC(C)C3)cc2c1C
InChIInChI=1S/C16H21N3O/c1-10-9-19(7-6-17-10)16(20)13-4-5-15-14(8-13)11(2)12(3)18-15/h4-5,8,10,17-18H,6-7,9H2,1-3H3
InChIKeySJAIFNFTHJRMLI-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.22
Rot. Bonds1

About (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone

(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 65418753) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
PubChem CID65418753
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCNC(C)C3)cc2c1C
InChIInChI=1S/C16H21N3O/c1-10-9-19(7-6-17-10)16(20)13-4-5-15-14(8-13)11(2)12(3)18-15/h4-5,8,10,17-18H,6-7,9H2,1-3H3
InChIKeySJAIFNFTHJRMLI-UHFFFAOYSA-N
XLogP2.22
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethyl-1H-indol-5-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680498
(2,3-dimethyl-1H-indol-5-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103536921
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
4-methyl-7-[(3R)-3-methylpiperazine-1-carbonyl]-1H-quinolin-2-one
CID 166298556
(3R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 94784044
(2,3-dimethyl-1H-indol-5-yl)-(3-ethylpiperidin-1-yl)methanone
CID 43430156
[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 110126454
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(2,3-dimethyl-1H-indol-5-yl)-(2-methylpiperidin-1-yl)methanone
CID 43397948
(2,3-dimethyl-1H-indol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79029189

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone (CID 65418753) is (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone is Cc1[nH]c2ccc(C(=O)N3CCNC(C)C3)cc2c1C.
What is the InChIKey of (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is SJAIFNFTHJRMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-9-19(7-6-17-10)16(20)13-4-5-15-14(8-13)11(2)12(3)18-15/h4-5,8,10,17-18H,6-7,9H2,1-3H3.
What are the key properties of (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone?
(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 65418753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).