1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine

C46H54N8O3 — CID 158788338

IUPAC1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine
SMILESN#Cc1ccc(N2CCC(C(=O)NCCN3CCc4ccccc43)CC2)cc1.N#Cc1ccc(N2CCC(C(=O)O)CC2)cc1.NCCN1CCc2ccccc21
InChIInChI=1S/C23H26N4O.C13H14N2O2.C10H14N2/c24-17-18-5-7-21(8-6-18)26-13-10-20(11-14-26)23(28)25-12-16-27-15-9-19-3-1-2-4-22(19)27;14-9-10-1-3-12(4-2-10)15-7-5-11(6-8-15)13(16)17;11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-8,20H,9-16H2,(H,25,28);1-4,11H,5-8H2,(H,16,17);1-4H,5-8,11H2
InChIKeyIRYPMFOKXDQTTB-UHFFFAOYSA-N
MW766.99 g/mol
LogP5.82
Rot. Bonds9

About 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine

1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine (PubChem CID 158788338) has the molecular formula C46H54N8O3 and a molecular weight of 766.99 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine.

Molecular Properties

Compound Name1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine
PubChem CID158788338
Molecular FormulaC46H54N8O3
Molecular Weight766.99 g/mol
Exact Mass766.43
IUPAC Name1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine
SMILESN#Cc1ccc(N2CCC(C(=O)NCCN3CCc4ccccc43)CC2)cc1.N#Cc1ccc(N2CCC(C(=O)O)CC2)cc1.NCCN1CCc2ccccc21
InChIInChI=1S/C23H26N4O.C13H14N2O2.C10H14N2/c24-17-18-5-7-21(8-6-18)26-13-10-20(11-14-26)23(28)25-12-16-27-15-9-19-3-1-2-4-22(19)27;14-9-10-1-3-12(4-2-10)15-7-5-11(6-8-15)13(16)17;11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-8,20H,9-16H2,(H,25,28);1-4,11H,5-8H2,(H,16,17);1-4H,5-8,11H2
InChIKeyIRYPMFOKXDQTTB-UHFFFAOYSA-N
XLogP5.82
TPSA152.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine?
The IUPAC name of 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine (CID 158788338) is 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine.
What is the SMILES notation for 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine?
The canonical SMILES for 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine is N#Cc1ccc(N2CCC(C(=O)NCCN3CCc4ccccc43)CC2)cc1.N#Cc1ccc(N2CCC(C(=O)O)CC2)cc1.NCCN1CCc2ccccc21.
What is the InChIKey of 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine?
The InChIKey is IRYPMFOKXDQTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.C13H14N2O2.C10H14N2/c24-17-18-5-7-21(8-6-18)26-13-10-20(11-14-26)23(28)25-12-16-27-15-9-19-3-1-2-4-22(19)27;14-9-10-1-3-12(4-2-10)15-7-5-11(6-8-15)13(16)17;11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-8,20H,9-16H2,(H,25,28);1-4,11H,5-8H2,(H,16,17);1-4H,5-8,11H2.
What are the key properties of 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine?
1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine has a molecular weight of 766.99 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide;1-(4-cyanophenyl)piperidine-4-carboxylic acid;2-(2,3-dihydroindol-1-yl)ethanamine is sourced from PubChem (CID 158788338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).