1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C38H44N6O3 — CID 49798390

IUPAC1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC1=CC(=CC=C1)C2=NC(=CC(=C2)C(=O)N3CCN(CC3)C4CCN(CC4)C(=O)C5CCN(CC5)C(=O)C)C6=CC7=C(C=C6)NC=C7
InChIInChI=1S/C38H44N6O3/c1-26-4-3-5-29(22-26)35-24-32(25-36(40-35)30-6-7-34-31(23-30)8-13-39-34)38(47)44-20-18-42(19-21-44)33-11-16-43(17-12-33)37(46)28-9-14-41(15-10-28)27(2)45/h3-8,13,22-25,28,33,39H,9-12,14-21H2,1-2H3
InChIKeyJKGNQCZWTAIJRT-UHFFFAOYSA-N
MW632.80 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 49798390) has the molecular formula C38H44N6O3 and a molecular weight of 632.80 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID49798390
Molecular FormulaC38H44N6O3
Molecular Weight632.80 g/mol
Exact Mass632.35
IUPAC Name1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC1=CC(=CC=C1)C2=NC(=CC(=C2)C(=O)N3CCN(CC3)C4CCN(CC4)C(=O)C5CCN(CC5)C(=O)C)C6=CC7=C(C=C6)NC=C7
InChIInChI=1S/C38H44N6O3/c1-26-4-3-5-29(22-26)35-24-32(25-36(40-35)30-6-7-34-31(23-30)8-13-39-34)38(47)44-20-18-42(19-21-44)33-11-16-43(17-12-33)37(46)28-9-14-41(15-10-28)27(2)45/h3-8,13,22-25,28,33,39H,9-12,14-21H2,1-2H3
InChIKeyJKGNQCZWTAIJRT-UHFFFAOYSA-N
XLogP3.90
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity1090

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 49798390) is 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC1=CC(=CC=C1)C2=NC(=CC(=C2)C(=O)N3CCN(CC3)C4CCN(CC4)C(=O)C5CCN(CC5)C(=O)C)C6=CC7=C(C=C6)NC=C7.
What is the InChIKey of 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is JKGNQCZWTAIJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O3/c1-26-4-3-5-29(22-26)35-24-32(25-36(40-35)30-6-7-34-31(23-30)8-13-39-34)38(47)44-20-18-42(19-21-44)33-11-16-43(17-12-33)37(46)28-9-14-41(15-10-28)27(2)45/h3-8,13,22-25,28,33,39H,9-12,14-21H2,1-2H3.
What are the key properties of 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 632.80 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(3-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 49798390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).