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

C32H33Cl2FN4O3 — CID 50939917

IUPAC6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)C3CCCCC3)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C32H33Cl2FN4O3/c1-18(27-23(33)9-10-24(35)28(27)34)42-26-16-21(17-37-29(26)36)20-7-8-22-25(15-20)38-31(41)32(22)11-13-39(14-12-32)30(40)19-5-3-2-4-6-19/h7-10,15-19H,2-6,11-14H2,1H3,(H2,36,37)(H,38,41)/t18-/m1/s1
InChIKeyWINHGMQXISLSOB-GOSISDBHSA-N
MW611.55 g/mol
LogP7.31
Rot. Bonds5

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

6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50939917) has the molecular formula C32H33Cl2FN4O3 and a molecular weight of 611.55 g/mol. Its IUPAC name is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(cyclohexanecarbonyl)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'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID50939917
Molecular FormulaC32H33Cl2FN4O3
Molecular Weight611.55 g/mol
Exact Mass610.19
IUPAC Name6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)C3CCCCC3)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C32H33Cl2FN4O3/c1-18(27-23(33)9-10-24(35)28(27)34)42-26-16-21(17-37-29(26)36)20-7-8-22-25(15-20)38-31(41)32(22)11-13-39(14-12-32)30(40)19-5-3-2-4-6-19/h7-10,15-19H,2-6,11-14H2,1H3,(H2,36,37)(H,38,41)/t18-/m1/s1
InChIKeyWINHGMQXISLSOB-GOSISDBHSA-N
XLogP7.31
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(cyclohexanecarbonyl)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'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 50939917) is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(cyclohexanecarbonyl)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'-(cyclohexanecarbonyl)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'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)C3CCCCC3)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'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is WINHGMQXISLSOB-GOSISDBHSA-N. The full InChI is InChI=1S/C32H33Cl2FN4O3/c1-18(27-23(33)9-10-24(35)28(27)34)42-26-16-21(17-37-29(26)36)20-7-8-22-25(15-20)38-31(41)32(22)11-13-39(14-12-32)30(40)19-5-3-2-4-6-19/h7-10,15-19H,2-6,11-14H2,1H3,(H2,36,37)(H,38,41)/t18-/m1/s1.
What are the key properties of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one?
6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 611.55 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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'-(cyclohexanecarbonyl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50939917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).