2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol

C30H36F2N2O — CID 168994205

IUPAC2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol
SMILESCc1cc(C2CC2)c(CN2CCC3(C[C@H]2c2ccc(C(C)(C)O)cc2)CC(F)(F)C3)c2cc[nH]c12
InChIInChI=1S/C30H36F2N2O/c1-19-14-24(20-4-5-20)25(23-10-12-33-27(19)23)16-34-13-11-29(17-30(31,32)18-29)15-26(34)21-6-8-22(9-7-21)28(2,3)35/h6-10,12,14,20,26,33,35H,4-5,11,13,15-18H2,1-3H3/t26-/m0/s1
InChIKeyBIFWBRFYTPMZFA-SANMLTNESA-N
MW478.63 g/mol
LogP7.33
Rot. Bonds5

About 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol

2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol (PubChem CID 168994205) has the molecular formula C30H36F2N2O and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol
PubChem CID168994205
Molecular FormulaC30H36F2N2O
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol
SMILESCc1cc(C2CC2)c(CN2CCC3(C[C@H]2c2ccc(C(C)(C)O)cc2)CC(F)(F)C3)c2cc[nH]c12
InChIInChI=1S/C30H36F2N2O/c1-19-14-24(20-4-5-20)25(23-10-12-33-27(19)23)16-34-13-11-29(17-30(31,32)18-29)15-26(34)21-6-8-22(9-7-21)28(2,3)35/h6-10,12,14,20,26,33,35H,4-5,11,13,15-18H2,1-3H3/t26-/m0/s1
InChIKeyBIFWBRFYTPMZFA-SANMLTNESA-N
XLogP7.33
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol (CID 168994205) is 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol is Cc1cc(C2CC2)c(CN2CCC3(C[C@H]2c2ccc(C(C)(C)O)cc2)CC(F)(F)C3)c2cc[nH]c12.
What is the InChIKey of 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol?
The InChIKey is BIFWBRFYTPMZFA-SANMLTNESA-N. The full InChI is InChI=1S/C30H36F2N2O/c1-19-14-24(20-4-5-20)25(23-10-12-33-27(19)23)16-34-13-11-29(17-30(31,32)18-29)15-26(34)21-6-8-22(9-7-21)28(2,3)35/h6-10,12,14,20,26,33,35H,4-5,11,13,15-18H2,1-3H3/t26-/m0/s1.
What are the key properties of 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol?
2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol has a molecular weight of 478.63 g/mol, XLogP of 7.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl]propan-2-ol is sourced from PubChem (CID 168994205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).