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

C21H28ClN3O — CID 16646023

IUPAC(5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(N3CCCCC3)CC2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C21H28ClN3O/c1-15-18-14-16(22)6-7-19(18)23(2)20(15)21(26)25-12-8-17(9-13-25)24-10-4-3-5-11-24/h6-7,14,17H,3-5,8-13H2,1-2H3
InChIKeyNFHVAPYUFHOWAV-UHFFFAOYSA-N
MW373.93 g/mol
LogP4.23
Rot. Bonds2

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

(5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 16646023) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is (5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID16646023
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name(5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(N3CCCCC3)CC2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C21H28ClN3O/c1-15-18-14-16(22)6-7-19(18)23(2)20(15)21(26)25-12-8-17(9-13-25)24-10-4-3-5-11-24/h6-7,14,17H,3-5,8-13H2,1-2H3
InChIKeyNFHVAPYUFHOWAV-UHFFFAOYSA-N
XLogP4.23
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.23
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-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 16646023) is (5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1c(C(=O)N2CCC(N3CCCCC3)CC2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is NFHVAPYUFHOWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-15-18-14-16(22)6-7-19(18)23(2)20(15)21(26)25-12-8-17(9-13-25)24-10-4-3-5-11-24/h6-7,14,17H,3-5,8-13H2,1-2H3.
What are the key properties of (5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
(5-chloro-1,3-dimethylindol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 373.93 g/mol, XLogP of 4.23, 2 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-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 16646023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).