5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile

C39H43N7O3 — CID 46898084

IUPAC5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile
SMILESCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccc6[nH]c(C)c(C#N)c6c5)c4)CC3)CC2)CC1
InChIInChI=1S/C39H43N7O3/c1-26-34(25-40)33-22-30(8-9-35(33)41-26)37-24-31(23-36(42-37)28-6-4-3-5-7-28)39(49)46-20-18-44(19-21-46)32-12-16-45(17-13-32)38(48)29-10-14-43(15-11-29)27(2)47/h3-9,22-24,29,32,41H,10-21H2,1-2H3
InChIKeyVZZXOQUODUARRT-UHFFFAOYSA-N
MW657.82 g/mol
LogP5.08
Rot. Bonds5

About 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile

5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile (PubChem CID 46898084) has the molecular formula C39H43N7O3 and a molecular weight of 657.82 g/mol. Its IUPAC name is 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile
PubChem CID46898084
Molecular FormulaC39H43N7O3
Molecular Weight657.82 g/mol
Exact Mass657.34
IUPAC Name5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile
SMILESCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccc6[nH]c(C)c(C#N)c6c5)c4)CC3)CC2)CC1
InChIInChI=1S/C39H43N7O3/c1-26-34(25-40)33-22-30(8-9-35(33)41-26)37-24-31(23-36(42-37)28-6-4-3-5-7-28)39(49)46-20-18-44(19-21-46)32-12-16-45(17-13-32)38(48)29-10-14-43(15-11-29)27(2)47/h3-9,22-24,29,32,41H,10-21H2,1-2H3
InChIKeyVZZXOQUODUARRT-UHFFFAOYSA-N
XLogP5.08
TPSA116.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile?
The IUPAC name of 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile (CID 46898084) is 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile?
The canonical SMILES for 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile is CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccc6[nH]c(C)c(C#N)c6c5)c4)CC3)CC2)CC1.
What is the InChIKey of 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile?
The InChIKey is VZZXOQUODUARRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N7O3/c1-26-34(25-40)33-22-30(8-9-35(33)41-26)37-24-31(23-36(42-37)28-6-4-3-5-7-28)39(49)46-20-18-44(19-21-46)32-12-16-45(17-13-32)38(48)29-10-14-43(15-11-29)27(2)47/h3-9,22-24,29,32,41H,10-21H2,1-2H3.
What are the key properties of 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile?
5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile has a molecular weight of 657.82 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-phenyl-2-pyridinyl]-2-methyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 46898084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).