3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide

C24H36N4O — CID 86888651

IUPAC3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)N1CCCC(CN2CCCCCC2)C1
InChIInChI=1S/C24H36N4O/c1-19-21(22-10-4-5-11-23(22)26-19)12-13-25-24(29)28-16-8-9-20(18-28)17-27-14-6-2-3-7-15-27/h4-5,10-11,20,26H,2-3,6-9,12-18H2,1H3,(H,25,29)
InChIKeyHRLUQORALTUHIX-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.32
Rot. Bonds5

About 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide

3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide (PubChem CID 86888651) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
PubChem CID86888651
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)N1CCCC(CN2CCCCCC2)C1
InChIInChI=1S/C24H36N4O/c1-19-21(22-10-4-5-11-23(22)26-19)12-13-25-24(29)28-16-8-9-20(18-28)17-27-14-6-2-3-7-15-27/h4-5,10-11,20,26H,2-3,6-9,12-18H2,1H3,(H,25,29)
InChIKeyHRLUQORALTUHIX-UHFFFAOYSA-N
XLogP4.32
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.32
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

(3S)-3-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
CID 95604431
1-N,1-N-dimethyl-3-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide
CID 72926271
4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 86882888
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 71868369
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 127273242
1-(cyclopropanecarbonyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 118776913
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119313731
2-(ethylamino)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
CID 115158041
4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813868
1-(1-methylbenzimidazol-2-yl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 126470752

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide (CID 86888651) is 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide is Cc1[nH]c2ccccc2c1CCNC(=O)N1CCCC(CN2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is HRLUQORALTUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-19-21(22-10-4-5-11-23(22)26-19)12-13-25-24(29)28-16-8-9-20(18-28)17-27-14-6-2-3-7-15-27/h4-5,10-11,20,26H,2-3,6-9,12-18H2,1H3,(H,25,29).
What are the key properties of 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide?
3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 86888651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).