[1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone

C51H74N8O2 — CID 69272012

IUPAC[1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone
SMILESO=C(c1ccc2c(ccn2CCN2CCCCC2)c1)N1CCN(C2CCCC2)CC1.O=C(c1ccc2c(ccn2CCN2CCCCCC2)c1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C26H38N4O.C25H36N4O/c31-26(30-19-17-28(18-20-30)24-7-3-4-8-24)23-9-10-25-22(21-23)11-14-29(25)16-15-27-12-5-1-2-6-13-27;30-25(29-18-16-27(17-19-29)23-6-2-3-7-23)22-8-9-24-21(20-22)10-13-28(24)15-14-26-11-4-1-5-12-26/h9-11,14,21,24H,1-8,12-13,15-20H2;8-10,13,20,23H,1-7,11-12,14-19H2
InChIKeyLOVMMXAMPQBGML-UHFFFAOYSA-N
MW831.21 g/mol
LogP8.05
Rot. Bonds10

About [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone

[1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone (PubChem CID 69272012) has the molecular formula C51H74N8O2 and a molecular weight of 831.21 g/mol. Its IUPAC name is [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone.

Molecular Properties

Compound Name[1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone
PubChem CID69272012
Molecular FormulaC51H74N8O2
Molecular Weight831.21 g/mol
Exact Mass830.59
IUPAC Name[1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone
SMILESO=C(c1ccc2c(ccn2CCN2CCCCC2)c1)N1CCN(C2CCCC2)CC1.O=C(c1ccc2c(ccn2CCN2CCCCCC2)c1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C26H38N4O.C25H36N4O/c31-26(30-19-17-28(18-20-30)24-7-3-4-8-24)23-9-10-25-22(21-23)11-14-29(25)16-15-27-12-5-1-2-6-13-27;30-25(29-18-16-27(17-19-29)23-6-2-3-7-23)22-8-9-24-21(20-22)10-13-28(24)15-14-26-11-4-1-5-12-26/h9-11,14,21,24H,1-8,12-13,15-20H2;8-10,13,20,23H,1-7,11-12,14-19H2
InChIKeyLOVMMXAMPQBGML-UHFFFAOYSA-N
XLogP8.05
TPSA63.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.21
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone?
The IUPAC name of [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone (CID 69272012) is [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone.
What is the SMILES notation for [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone?
The canonical SMILES for [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone is O=C(c1ccc2c(ccn2CCN2CCCCC2)c1)N1CCN(C2CCCC2)CC1.O=C(c1ccc2c(ccn2CCN2CCCCCC2)c1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone?
The InChIKey is LOVMMXAMPQBGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O.C25H36N4O/c31-26(30-19-17-28(18-20-30)24-7-3-4-8-24)23-9-10-25-22(21-23)11-14-29(25)16-15-27-12-5-1-2-6-13-27;30-25(29-18-16-27(17-19-29)23-6-2-3-7-23)22-8-9-24-21(20-22)10-13-28(24)15-14-26-11-4-1-5-12-26/h9-11,14,21,24H,1-8,12-13,15-20H2;8-10,13,20,23H,1-7,11-12,14-19H2.
What are the key properties of [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone?
[1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone has a molecular weight of 831.21 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(azepan-1-yl)ethyl]indol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone;(4-cyclopentylpiperazin-1-yl)-[1-(2-piperidin-1-ylethyl)indol-5-yl]methanone is sourced from PubChem (CID 69272012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).