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

C28H35N3O2 — CID 178046966

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

4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid (PubChem CID 178046966) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• PubChem CID: 178046966
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
• SMILES: Cc1cc(N(C)C)c(CN2CCC3(CC(C)C3)C[C@H]2c2ccc(C(=O)O)cc2)c2cc[nH]c12
• InChI: InChI=1S/C28H35N3O2/c1-18-14-28(15-18)10-12-31(25(16-28)20-5-7-21(8-6-20)27(32)33)17-23-22-9-11-29-26(22)19(2)13-24(23)30(3)4/h5-9,11,13,18,25,29H,10,12,14-17H2,1-4H3,(H,32,33)/t18?,25-,28?/m0/s1
• InChIKey: XVMDCGGAHFZYAD-XEQWYGBPSA-N
• XLogP: 5.99
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid (CID 178046966) is 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid.

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

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

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

The InChIKey is XVMDCGGAHFZYAD-XEQWYGBPSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-18-14-28(15-18)10-12-31(25(16-28)20-5-7-21(8-6-20)27(32)33)17-23-22-9-11-29-26(22)19(2)13-24(23)30(3)4/h5-9,11,13,18,25,29H,10,12,14-17H2,1-4H3,(H,32,33)/t18?,25-,28?/m0/s1.

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

4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid has a molecular weight of 445.61 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid is sourced from PubChem (CID 178046966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).