4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid

C29H35F2N3O5S — CID 176940008

IUPAC4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(C(=O)O)cc1NCCS(C)(=O)=O)CC(F)(F)C2
InChIInChI=1S/C29H35F2N3O5S/c1-18-12-25(39-2)22(20-6-8-33-26(18)20)15-34-10-7-28(16-29(30,31)17-28)14-24(34)21-5-4-19(27(35)36)13-23(21)32-9-11-40(3,37)38/h4-6,8,12-13,24,32-33H,7,9-11,14-17H2,1-3H3,(H,35,36)
InChIKeyIAMSUHQQYRWLOS-UHFFFAOYSA-N
MW575.68 g/mol
LogP5.39
Rot. Bonds9

About 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid

4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid (PubChem CID 176940008) has the molecular formula C29H35F2N3O5S and a molecular weight of 575.68 g/mol. Its IUPAC name is 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid.

Molecular Properties

Compound Name4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid
PubChem CID176940008
Molecular FormulaC29H35F2N3O5S
Molecular Weight575.68 g/mol
Exact Mass575.23
IUPAC Name4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(C(=O)O)cc1NCCS(C)(=O)=O)CC(F)(F)C2
InChIInChI=1S/C29H35F2N3O5S/c1-18-12-25(39-2)22(20-6-8-33-26(18)20)15-34-10-7-28(16-29(30,31)17-28)14-24(34)21-5-4-19(27(35)36)13-23(21)32-9-11-40(3,37)38/h4-6,8,12-13,24,32-33H,7,9-11,14-17H2,1-3H3,(H,35,36)
InChIKeyIAMSUHQQYRWLOS-UHFFFAOYSA-N
XLogP5.39
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid?
The IUPAC name of 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid (CID 176940008) is 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid.
What is the SMILES notation for 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid?
The canonical SMILES for 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(C(=O)O)cc1NCCS(C)(=O)=O)CC(F)(F)C2.
What is the InChIKey of 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid?
The InChIKey is IAMSUHQQYRWLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O5S/c1-18-12-25(39-2)22(20-6-8-33-26(18)20)15-34-10-7-28(16-29(30,31)17-28)14-24(34)21-5-4-19(27(35)36)13-23(21)32-9-11-40(3,37)38/h4-6,8,12-13,24,32-33H,7,9-11,14-17H2,1-3H3,(H,35,36).
What are the key properties of 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid?
4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid has a molecular weight of 575.68 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid is sourced from PubChem (CID 176940008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).