(1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide

C16H21IN2O — CID 14623600

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide
SMILESC[N+]1(C)CCC(C(=O)c2c[nH]c3ccccc23)CC1.[I-]
InChIInChI=1S/C16H20N2O.HI/c1-18(2)9-7-12(8-10-18)16(19)14-11-17-15-6-4-3-5-13(14)15;/h3-6,11-12H,7-10H2,1-2H3;1H
InChIKeyZJDKZPIMMRVVRJ-UHFFFAOYSA-N
MW384.26 g/mol
LogP-0.16
Rot. Bonds2

About (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide

(1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide (PubChem CID 14623600) has the molecular formula C16H21IN2O and a molecular weight of 384.26 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide
PubChem CID14623600
Molecular FormulaC16H21IN2O
Molecular Weight384.26 g/mol
Exact Mass384.07
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide
SMILESC[N+]1(C)CCC(C(=O)c2c[nH]c3ccccc23)CC1.[I-]
InChIInChI=1S/C16H20N2O.HI/c1-18(2)9-7-12(8-10-18)16(19)14-11-17-15-6-4-3-5-13(14)15;/h3-6,11-12H,7-10H2,1-2H3;1H
InChIKeyZJDKZPIMMRVVRJ-UHFFFAOYSA-N
XLogP-0.16
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Jwh 018
CID 10382701
(1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 10471670
Indole-3-Carboxaldehyde
CID 10256
Indoramin
CID 33625
Jwh 122
CID 44466638
Xlr 11
CID 57501498
(1-(2-(4-Morpholinyl)ethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11584525
(4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 45270396
(1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 44626619
Indole-3-acetamide
CID 397
AM-694
CID 9889172
Indole-5-carboxamide
CID 14973220

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide (CID 14623600) is (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide is C[N+]1(C)CCC(C(=O)c2c[nH]c3ccccc23)CC1.[I-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide?
The InChIKey is ZJDKZPIMMRVVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O.HI/c1-18(2)9-7-12(8-10-18)16(19)14-11-17-15-6-4-3-5-13(14)15;/h3-6,11-12H,7-10H2,1-2H3;1H.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide?
(1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide has a molecular weight of 384.26 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone iodide is sourced from PubChem (CID 14623600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).