6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid

C35H47N3O6S — CID 158646042

About 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid

6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid (PubChem CID 158646042) has the molecular formula C35H47N3O6S and a molecular weight of 637.84 g/mol. Its IUPAC name is 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid
• PubChem CID: 158646042
• Molecular Formula: C35H47N3O6S
• Molecular Weight: 637.84 g/mol
• Exact Mass: 637.32
• IUPAC Name: 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid
• SMILES: CCc1cccc(N(CC)C(=O)Cn2c(C(=O)CC3CCC(C(=O)NCCCCCCS(=O)(=O)O)CC3)cc3ccccc32)c1
• InChI: InChI=1S/C35H47N3O6S/c1-3-26-12-11-14-30(22-26)37(4-2)34(40)25-38-31-15-8-7-13-29(31)24-32(38)33(39)23-27-16-18-28(19-17-27)35(41)36-20-9-5-6-10-21-45(42,43)44/h7-8,11-15,22,24,27-28H,3-6,9-10,16-21,23,25H2,1-2H3,(H,36,41)(H,42,43,44)
• InChIKey: GQMCMTJNRZJCFL-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 125.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.84
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid?

The IUPAC name of 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid (CID 158646042) is 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid.

What is the SMILES notation for 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid?

The canonical SMILES for 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid is CCc1cccc(N(CC)C(=O)Cn2c(C(=O)CC3CCC(C(=O)NCCCCCCS(=O)(=O)O)CC3)cc3ccccc32)c1.

What is the InChIKey of 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid?

The InChIKey is GQMCMTJNRZJCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O6S/c1-3-26-12-11-14-30(22-26)37(4-2)34(40)25-38-31-15-8-7-13-29(31)24-32(38)33(39)23-27-16-18-28(19-17-27)35(41)36-20-9-5-6-10-21-45(42,43)44/h7-8,11-15,22,24,27-28H,3-6,9-10,16-21,23,25H2,1-2H3,(H,36,41)(H,42,43,44).

What are the key properties of 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid?

6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid has a molecular weight of 637.84 g/mol, XLogP of 6.20, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid is sourced from PubChem (CID 158646042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).