3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one

C31H36N2O — CID 90655970

IUPAC3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one
SMILESCCC1C(=O)N(C2CCN(CCCCc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIInChI=1S/C31H36N2O/c1-2-28-29-13-6-7-14-30(29)33(31(28)34)27-19-22-32(23-20-27)21-9-8-10-24-15-17-26(18-16-24)25-11-4-3-5-12-25/h3-7,11-18,27-28H,2,8-10,19-23H2,1H3
InChIKeyATGGZTWGPMWHPU-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.68
Rot. Bonds8

About 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one

3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one (PubChem CID 90655970) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one.

Molecular Properties

Compound Name3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one
PubChem CID90655970
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one
SMILESCCC1C(=O)N(C2CCN(CCCCc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIInChI=1S/C31H36N2O/c1-2-28-29-13-6-7-14-30(29)33(31(28)34)27-19-22-32(23-20-27)21-9-8-10-24-15-17-26(18-16-24)25-11-4-3-5-12-25/h3-7,11-18,27-28H,2,8-10,19-23H2,1H3
InChIKeyATGGZTWGPMWHPU-UHFFFAOYSA-N
XLogP6.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one?
The IUPAC name of 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one (CID 90655970) is 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one.
What is the SMILES notation for 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one?
The canonical SMILES for 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one is CCC1C(=O)N(C2CCN(CCCCc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21.
What is the InChIKey of 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one?
The InChIKey is ATGGZTWGPMWHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-2-28-29-13-6-7-14-30(29)33(31(28)34)27-19-22-32(23-20-27)21-9-8-10-24-15-17-26(18-16-24)25-11-4-3-5-12-25/h3-7,11-18,27-28H,2,8-10,19-23H2,1H3.
What are the key properties of 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one?
3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one has a molecular weight of 452.64 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one is sourced from PubChem (CID 90655970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).