[4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate

C26H28F2N2O2 — CID 177101456

IUPAC[4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate
SMILESCc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(OC=O)cc1)CC(F)(F)C2
InChIInChI=1S/C26H28F2N2O2/c1-17-11-18(2)24-21(7-9-29-24)22(17)13-30-10-8-25(14-26(27,28)15-25)12-23(30)19-3-5-20(6-4-19)32-16-31/h3-7,9,11,16,23,29H,8,10,12-15H2,1-2H3
InChIKeyQEFRUFHSBHMFER-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.07
Rot. Bonds5

About [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate

[4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate (PubChem CID 177101456) has the molecular formula C26H28F2N2O2 and a molecular weight of 438.52 g/mol. Its IUPAC name is [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate.

Molecular Properties

Compound Name[4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate
PubChem CID177101456
Molecular FormulaC26H28F2N2O2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC Name[4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate
SMILESCc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(OC=O)cc1)CC(F)(F)C2
InChIInChI=1S/C26H28F2N2O2/c1-17-11-18(2)24-21(7-9-29-24)22(17)13-30-10-8-25(14-26(27,28)15-25)12-23(30)19-3-5-20(6-4-19)32-16-31/h3-7,9,11,16,23,29H,8,10,12-15H2,1-2H3
InChIKeyQEFRUFHSBHMFER-UHFFFAOYSA-N
XLogP6.07
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate?
The IUPAC name of [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate (CID 177101456) is [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate.
What is the SMILES notation for [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate?
The canonical SMILES for [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate is Cc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(OC=O)cc1)CC(F)(F)C2.
What is the InChIKey of [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate?
The InChIKey is QEFRUFHSBHMFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-17-11-18(2)24-21(7-9-29-24)22(17)13-30-10-8-25(14-26(27,28)15-25)12-23(30)19-3-5-20(6-4-19)32-16-31/h3-7,9,11,16,23,29H,8,10,12-15H2,1-2H3.
What are the key properties of [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate?
[4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate has a molecular weight of 438.52 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate is sourced from PubChem (CID 177101456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).