1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone

C48H46N4O2 — CID 21301865

IUPAC1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(N3CCCCC3)cc2)n(-c2ccc(-n3c(-c4ccc(N5CCCCC5)cc4)c(C(C)=O)c4ccccc43)cc2)c2ccccc12
InChIInChI=1S/C48H46N4O2/c1-33(53)45-41-13-5-7-15-43(41)51(47(45)35-17-21-37(22-18-35)49-29-9-3-10-30-49)39-25-27-40(28-26-39)52-44-16-8-6-14-42(44)46(34(2)54)48(52)36-19-23-38(24-20-36)50-31-11-4-12-32-50/h5-8,13-28H,3-4,9-12,29-32H2,1-2H3
InChIKeyCNSVKMZUGXXTOI-UHFFFAOYSA-N
MW710.92 g/mol
LogP11.29
Rot. Bonds8

About 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone

1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone (PubChem CID 21301865) has the molecular formula C48H46N4O2 and a molecular weight of 710.92 g/mol. Its IUPAC name is 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone
PubChem CID21301865
Molecular FormulaC48H46N4O2
Molecular Weight710.92 g/mol
Exact Mass710.36
IUPAC Name1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(N3CCCCC3)cc2)n(-c2ccc(-n3c(-c4ccc(N5CCCCC5)cc4)c(C(C)=O)c4ccccc43)cc2)c2ccccc12
InChIInChI=1S/C48H46N4O2/c1-33(53)45-41-13-5-7-15-43(41)51(47(45)35-17-21-37(22-18-35)49-29-9-3-10-30-49)39-25-27-40(28-26-39)52-44-16-8-6-14-42(44)46(34(2)54)48(52)36-19-23-38(24-20-36)50-31-11-4-12-32-50/h5-8,13-28H,3-4,9-12,29-32H2,1-2H3
InChIKeyCNSVKMZUGXXTOI-UHFFFAOYSA-N
XLogP11.29
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone (CID 21301865) is 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone is CC(=O)c1c(-c2ccc(N3CCCCC3)cc2)n(-c2ccc(-n3c(-c4ccc(N5CCCCC5)cc4)c(C(C)=O)c4ccccc43)cc2)c2ccccc12.
What is the InChIKey of 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone?
The InChIKey is CNSVKMZUGXXTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O2/c1-33(53)45-41-13-5-7-15-43(41)51(47(45)35-17-21-37(22-18-35)49-29-9-3-10-30-49)39-25-27-40(28-26-39)52-44-16-8-6-14-42(44)46(34(2)54)48(52)36-19-23-38(24-20-36)50-31-11-4-12-32-50/h5-8,13-28H,3-4,9-12,29-32H2,1-2H3.
What are the key properties of 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone?
1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone has a molecular weight of 710.92 g/mol, XLogP of 11.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-acetyl-2-(4-piperidin-1-ylphenyl)indol-1-yl]phenyl]-2-(4-piperidin-1-ylphenyl)indol-3-yl]ethanone is sourced from PubChem (CID 21301865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).