4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid

About 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid

4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid (PubChem CID 178046742) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

Molecular Properties

Compound Name	4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid
PubChem CID	178046742
Molecular Formula	C26H26F2N2O3
Molecular Weight	452.50 g/mol
Exact Mass	452.19
IUPAC Name	4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid
SMILES	Cc1cc(O)c(CN2CCC3(CC(=C(F)F)C3)C[C@H]2c2ccc(C(=O)O)cc2)c2cc[nH]c12
InChI	InChI=1S/C26H26F2N2O3/c1-15-10-22(31)20(19-6-8-29-23(15)19)14-30-9-7-26(11-18(12-26)24(27)28)13-21(30)16-2-4-17(5-3-16)25(32)33/h2-6,8,10,21,29,31H,7,9,11-14H2,1H3,(H,32,33)/t21-/m0/s1
InChIKey	DHFFRWQZLRRNKJ-NRFANRHFSA-N
XLogP	6.15
TPSA	76.56 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid?

The IUPAC name of 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid (CID 178046742) is 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

What is the SMILES notation for 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid?

The canonical SMILES for 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid is Cc1cc(O)c(CN2CCC3(CC(=C(F)F)C3)C[C@H]2c2ccc(C(=O)O)cc2)c2cc[nH]c12.

What is the InChIKey of 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid?

The InChIKey is DHFFRWQZLRRNKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c1-15-10-22(31)20(19-6-8-29-23(15)19)14-30-9-7-26(11-18(12-26)24(27)28)13-21(30)16-2-4-17(5-3-16)25(32)33/h2-6,8,10,21,29,31H,7,9,11-14H2,1H3,(H,32,33)/t21-/m0/s1.

What are the key properties of 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid?

4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid has a molecular weight of 452.50 g/mol, XLogP of 6.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-2-(difluoromethylidene)-7-[(5-hydroxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoic acid is sourced from PubChem (CID 178046742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).