5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde

C26H25Cl2FN4O2 — CID 141235103

IUPAC5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C=O)CC2)CN3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O2/c1-15(23-19(27)3-4-20(29)24(23)28)35-22-11-17(12-31-25(22)30)16-2-5-21-18(10-16)26(13-32-21)6-8-33(14-34)9-7-26/h2-5,10-12,14-15,32H,6-9,13H2,1H3,(H2,30,31)/t15-/m1/s1
InChIKeyJDQIFLVPNBDSAZ-OAHLLOKOSA-N
MW515.42 g/mol
LogP5.83
Rot. Bonds5

About 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde

5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde (PubChem CID 141235103) has the molecular formula C26H25Cl2FN4O2 and a molecular weight of 515.42 g/mol. Its IUPAC name is 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde.

Molecular Properties

Compound Name5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde
PubChem CID141235103
Molecular FormulaC26H25Cl2FN4O2
Molecular Weight515.42 g/mol
Exact Mass514.13
IUPAC Name5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C=O)CC2)CN3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O2/c1-15(23-19(27)3-4-20(29)24(23)28)35-22-11-17(12-31-25(22)30)16-2-5-21-18(10-16)26(13-32-21)6-8-33(14-34)9-7-26/h2-5,10-12,14-15,32H,6-9,13H2,1H3,(H2,30,31)/t15-/m1/s1
InChIKeyJDQIFLVPNBDSAZ-OAHLLOKOSA-N
XLogP5.83
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde?
The IUPAC name of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde (CID 141235103) is 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde.
What is the SMILES notation for 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde?
The canonical SMILES for 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde is C[C@@H](Oc1cc(-c2ccc3c(c2)C2(CCN(C=O)CC2)CN3)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]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde?
The InChIKey is JDQIFLVPNBDSAZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O2/c1-15(23-19(27)3-4-20(29)24(23)28)35-22-11-17(12-31-25(22)30)16-2-5-21-18(10-16)26(13-32-21)6-8-33(14-34)9-7-26/h2-5,10-12,14-15,32H,6-9,13H2,1H3,(H2,30,31)/t15-/m1/s1.
What are the key properties of 5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde?
5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde has a molecular weight of 515.42 g/mol, XLogP of 5.83, 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]spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carbaldehyde is sourced from PubChem (CID 141235103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).