azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone

C21H30N3O+ — CID 4746245

IUPACazepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
SMILESO=C(C1CCC[NH+](Cc2c[nH]c3ccccc23)C1)N1CCCCCC1
InChIInChI=1S/C21H29N3O/c25-21(24-12-5-1-2-6-13-24)17-8-7-11-23(15-17)16-18-14-22-20-10-4-3-9-19(18)20/h3-4,9-10,14,17,22H,1-2,5-8,11-13,15-16H2/p+1
InChIKeyJGFSFURNCWMKBO-UHFFFAOYSA-O
MW340.49 g/mol
LogP2.37
Rot. Bonds3

About azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone

azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone (PubChem CID 4746245) has the molecular formula C21H30N3O+ and a molecular weight of 340.49 g/mol. Its IUPAC name is azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
PubChem CID4746245
Molecular FormulaC21H30N3O+
Molecular Weight340.49 g/mol
Exact Mass340.24
IUPAC Nameazepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
SMILESO=C(C1CCC[NH+](Cc2c[nH]c3ccccc23)C1)N1CCCCCC1
InChIInChI=1S/C21H29N3O/c25-21(24-12-5-1-2-6-13-24)17-8-7-11-23(15-17)16-18-14-22-20-10-4-3-9-19(18)20/h3-4,9-10,14,17,22H,1-2,5-8,11-13,15-16H2/p+1
InChIKeyJGFSFURNCWMKBO-UHFFFAOYSA-O
XLogP2.37
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
azepan-1-yl-[(3R)-1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanone
CID 898620
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405
3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
CID 6947990
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 17413437
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
CID 7114273
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 43397905
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone (CID 4746245) is azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone is O=C(C1CCC[NH+](Cc2c[nH]c3ccccc23)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone?
The InChIKey is JGFSFURNCWMKBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O/c25-21(24-12-5-1-2-6-13-24)17-8-7-11-23(15-17)16-18-14-22-20-10-4-3-9-19(18)20/h3-4,9-10,14,17,22H,1-2,5-8,11-13,15-16H2/p+1.
What are the key properties of azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone?
azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone has a molecular weight of 340.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 4746245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).