5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one

C31H33Cl2FN4O2 — CID 50938864

IUPAC5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C4CCCCC4)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C31H33Cl2FN4O2/c1-18(27-23(32)8-9-24(34)28(27)33)40-26-16-20(17-36-29(26)35)19-7-10-25-22(15-19)31(30(39)37-25)11-13-38(14-12-31)21-5-3-2-4-6-21/h7-10,15-18,21H,2-6,11-14H2,1H3,(H2,35,36)(H,37,39)/t18-/m1/s1
InChIKeyBSGUSFGDELWFOS-GOSISDBHSA-N
MW583.54 g/mol
LogP7.54
Rot. Bonds5

About 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one

5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50938864) has the molecular formula C31H33Cl2FN4O2 and a molecular weight of 583.54 g/mol. Its IUPAC name is 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID50938864
Molecular FormulaC31H33Cl2FN4O2
Molecular Weight583.54 g/mol
Exact Mass582.20
IUPAC Name5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C4CCCCC4)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C31H33Cl2FN4O2/c1-18(27-23(32)8-9-24(34)28(27)33)40-26-16-20(17-36-29(26)35)19-7-10-25-22(15-19)31(30(39)37-25)11-13-38(14-12-31)21-5-3-2-4-6-21/h7-10,15-18,21H,2-6,11-14H2,1H3,(H2,35,36)(H,37,39)/t18-/m1/s1
InChIKeyBSGUSFGDELWFOS-GOSISDBHSA-N
XLogP7.54
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one (CID 50938864) is 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C4CCCCC4)CC2)C(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is BSGUSFGDELWFOS-GOSISDBHSA-N. The full InChI is InChI=1S/C31H33Cl2FN4O2/c1-18(27-23(32)8-9-24(34)28(27)33)40-26-16-20(17-36-29(26)35)19-7-10-25-22(15-19)31(30(39)37-25)11-13-38(14-12-31)21-5-3-2-4-6-21/h7-10,15-18,21H,2-6,11-14H2,1H3,(H2,35,36)(H,37,39)/t18-/m1/s1.
What are the key properties of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one?
5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 583.54 g/mol, XLogP of 7.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-cyclohexylspiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50938864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).