3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one

C25H29ClN2O — CID 11661471

IUPAC3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CC=C(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H29ClN2O/c1-2-25(22-7-3-4-8-23(22)27-24(25)29)15-5-6-16-28-17-13-20(14-18-28)19-9-11-21(26)12-10-19/h3-4,7-13H,2,5-6,14-18H2,1H3,(H,27,29)
InChIKeyBEVYRGDFSYRITQ-UHFFFAOYSA-N
MW408.97 g/mol
LogP5.90
Rot. Bonds7

About 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one

3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one (PubChem CID 11661471) has the molecular formula C25H29ClN2O and a molecular weight of 408.97 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one
PubChem CID11661471
Molecular FormulaC25H29ClN2O
Molecular Weight408.97 g/mol
Exact Mass408.20
IUPAC Name3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CC=C(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H29ClN2O/c1-2-25(22-7-3-4-8-23(22)27-24(25)29)15-5-6-16-28-17-13-20(14-18-28)19-9-11-21(26)12-10-19/h3-4,7-13H,2,5-6,14-18H2,1H3,(H,27,29)
InChIKeyBEVYRGDFSYRITQ-UHFFFAOYSA-N
XLogP5.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 55.90
H-Bond Donors ≤ 51
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-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one (CID 11661471) is 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one is CCC1(CCCCN2CC=C(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The InChIKey is BEVYRGDFSYRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O/c1-2-25(22-7-3-4-8-23(22)27-24(25)29)15-5-6-16-28-17-13-20(14-18-28)19-9-11-21(26)12-10-19/h3-4,7-13H,2,5-6,14-18H2,1H3,(H,27,29).
What are the key properties of 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one has a molecular weight of 408.97 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-ethyl-1H-indol-2-one is sourced from PubChem (CID 11661471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).