(5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone

C16H20ClN3O — CID 16646014

IUPAC(5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3O/c1-11-13-10-12(17)4-5-14(13)19(3)15(11)16(21)20-8-6-18(2)7-9-20/h4-5,10H,6-9H2,1-3H3
InChIKeyHUEPKTFIHCLEFU-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.53
Rot. Bonds1

About (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone

(5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 16646014) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID16646014
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name(5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3O/c1-11-13-10-12(17)4-5-14(13)19(3)15(11)16(21)20-8-6-18(2)7-9-20/h4-5,10H,6-9H2,1-3H3
InChIKeyHUEPKTFIHCLEFU-UHFFFAOYSA-N
XLogP2.53
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 16646014) is (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(C)CC2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HUEPKTFIHCLEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11-13-10-12(17)4-5-14(13)19(3)15(11)16(21)20-8-6-18(2)7-9-20/h4-5,10H,6-9H2,1-3H3.
What are the key properties of (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
(5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 305.81 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 16646014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).