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

C31H33Cl2FN6O3 — CID 50940039

IUPAC6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)N3CCN(C)CC3)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C31H33Cl2FN6O3/c1-18(26-22(32)5-6-23(34)27(26)33)43-25-16-20(17-36-28(25)35)19-3-4-21-24(15-19)37-29(41)31(21)7-9-39(10-8-31)30(42)40-13-11-38(2)12-14-40/h3-6,15-18H,7-14H2,1-2H3,(H2,35,36)(H,37,41)/t18-/m1/s1
InChIKeyDBXOPCFXWZKPOA-GOSISDBHSA-N
MW627.55 g/mol
LogP5.57
Rot. Bonds4

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

6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50940039) has the molecular formula C31H33Cl2FN6O3 and a molecular weight of 627.55 g/mol. Its IUPAC name is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID50940039
Molecular FormulaC31H33Cl2FN6O3
Molecular Weight627.55 g/mol
Exact Mass626.20
IUPAC Name6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)N3CCN(C)CC3)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C31H33Cl2FN6O3/c1-18(26-22(32)5-6-23(34)27(26)33)43-25-16-20(17-36-28(25)35)19-3-4-21-24(15-19)37-29(41)31(21)7-9-39(10-8-31)30(42)40-13-11-38(2)12-14-40/h3-6,15-18H,7-14H2,1-2H3,(H2,35,36)(H,37,41)/t18-/m1/s1
InChIKeyDBXOPCFXWZKPOA-GOSISDBHSA-N
XLogP5.57
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[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 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 50940039) is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)N3CCN(C)CC3)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is DBXOPCFXWZKPOA-GOSISDBHSA-N. The full InChI is InChI=1S/C31H33Cl2FN6O3/c1-18(26-22(32)5-6-23(34)27(26)33)43-25-16-20(17-36-28(25)35)19-3-4-21-24(15-19)37-29(41)31(21)7-9-39(10-8-31)30(42)40-13-11-38(2)12-14-40/h3-6,15-18H,7-14H2,1-2H3,(H2,35,36)(H,37,41)/t18-/m1/s1.
What are the key properties of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?
6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 627.55 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50940039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).