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

C40H48N6O3 — CID 53320034

IUPAC1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc6[nH]c(C)c(C)c6c5)c4)CC3)CC2)CC1
InChIInChI=1S/C40H48N6O3/c1-26-5-7-30(8-6-26)37-24-33(25-38(42-37)32-9-10-36-35(23-32)27(2)28(3)41-36)40(49)46-21-19-44(20-22-46)34-13-17-45(18-14-34)39(48)31-11-15-43(16-12-31)29(4)47/h5-10,23-25,31,34,41H,11-22H2,1-4H3
InChIKeySKMRGHXUYNBPNH-UHFFFAOYSA-N
MW660.86 g/mol
LogP5.83
Rot. Bonds5

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

1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 53320034) has the molecular formula C40H48N6O3 and a molecular weight of 660.86 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID53320034
Molecular FormulaC40H48N6O3
Molecular Weight660.86 g/mol
Exact Mass660.38
IUPAC Name1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc6[nH]c(C)c(C)c6c5)c4)CC3)CC2)CC1
InChIInChI=1S/C40H48N6O3/c1-26-5-7-30(8-6-26)37-24-33(25-38(42-37)32-9-10-36-35(23-32)27(2)28(3)41-36)40(49)46-21-19-44(20-22-46)34-13-17-45(18-14-34)39(48)31-11-15-43(16-12-31)29(4)47/h5-10,23-25,31,34,41H,11-22H2,1-4H3
InChIKeySKMRGHXUYNBPNH-UHFFFAOYSA-N
XLogP5.83
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 53320034) is 1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-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-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc6[nH]c(C)c(C)c6c5)c4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is SKMRGHXUYNBPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O3/c1-26-5-7-30(8-6-26)37-24-33(25-38(42-37)32-9-10-36-35(23-32)27(2)28(3)41-36)40(49)46-21-19-44(20-22-46)34-13-17-45(18-14-34)39(48)31-11-15-43(16-12-31)29(4)47/h5-10,23-25,31,34,41H,11-22H2,1-4H3.
What are the key properties of 1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 660.86 g/mol, XLogP of 5.83, 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-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53320034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).