[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone

C51H57N5O2 — CID 67770624

IUPAC[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone
SMILESCCCCCCN1CCC(c2c[nH]c3ccc(C(=O)c4cccc5ccccc45)cc23)CC1.CCN1CCC(c2c[nH]c3ccc(C(=O)c4ccncc4)cc23)CC1
InChIInChI=1S/C30H34N2O.C21H23N3O/c1-2-3-4-7-17-32-18-15-23(16-19-32)28-21-31-29-14-13-24(20-27(28)29)30(33)26-12-8-10-22-9-5-6-11-25(22)26;1-2-24-11-7-15(8-12-24)19-14-23-20-4-3-17(13-18(19)20)21(25)16-5-9-22-10-6-16/h5-6,8-14,20-21,23,31H,2-4,7,15-19H2,1H3;3-6,9-10,13-15,23H,2,7-8,11-12H2,1H3
InChIKeyREKFSDZMPHIXEG-UHFFFAOYSA-N
MW772.05 g/mol
LogP11.31
Rot. Bonds12

About [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone

[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone (PubChem CID 67770624) has the molecular formula C51H57N5O2 and a molecular weight of 772.05 g/mol. Its IUPAC name is [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone
PubChem CID67770624
Molecular FormulaC51H57N5O2
Molecular Weight772.05 g/mol
Exact Mass771.45
IUPAC Name[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone
SMILESCCCCCCN1CCC(c2c[nH]c3ccc(C(=O)c4cccc5ccccc45)cc23)CC1.CCN1CCC(c2c[nH]c3ccc(C(=O)c4ccncc4)cc23)CC1
InChIInChI=1S/C30H34N2O.C21H23N3O/c1-2-3-4-7-17-32-18-15-23(16-19-32)28-21-31-29-14-13-24(20-27(28)29)30(33)26-12-8-10-22-9-5-6-11-25(22)26;1-2-24-11-7-15(8-12-24)19-14-23-20-4-3-17(13-18(19)20)21(25)16-5-9-22-10-6-16/h5-6,8-14,20-21,23,31H,2-4,7,15-19H2,1H3;3-6,9-10,13-15,23H,2,7-8,11-12H2,1H3
InChIKeyREKFSDZMPHIXEG-UHFFFAOYSA-N
XLogP11.31
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.05
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone (CID 67770624) is [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone is CCCCCCN1CCC(c2c[nH]c3ccc(C(=O)c4cccc5ccccc45)cc23)CC1.CCN1CCC(c2c[nH]c3ccc(C(=O)c4ccncc4)cc23)CC1.
What is the InChIKey of [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone?
The InChIKey is REKFSDZMPHIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O.C21H23N3O/c1-2-3-4-7-17-32-18-15-23(16-19-32)28-21-31-29-14-13-24(20-27(28)29)30(33)26-12-8-10-22-9-5-6-11-25(22)26;1-2-24-11-7-15(8-12-24)19-14-23-20-4-3-17(13-18(19)20)21(25)16-5-9-22-10-6-16/h5-6,8-14,20-21,23,31H,2-4,7,15-19H2,1H3;3-6,9-10,13-15,23H,2,7-8,11-12H2,1H3.
What are the key properties of [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone?
[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone has a molecular weight of 772.05 g/mol, XLogP of 11.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]-pyridin-4-ylmethanone;[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 67770624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).