4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid)

C47H60F5N5O9 — CID 173013606

About 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid)

4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid) (PubChem CID 173013606) has the molecular formula C47H60F5N5O9 and a molecular weight of 934.01 g/mol. Its IUPAC name is 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid).

Molecular Properties

• Compound Name: 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid)
• PubChem CID: 173013606
• Molecular Formula: C47H60F5N5O9
• Molecular Weight: 934.01 g/mol
• Exact Mass: 933.43
• IUPAC Name: 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid)
• SMILES: Cc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)c(F)c(F)c(F)c4F)cc3)c2n1CCCC(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
• InChI: InChI=1S/C35H32F5NO5.2C6H14N2O2/c1-21-25(9-5-11-28(42)43)26-10-4-7-23(35(26)41(21)19-6-12-29(44)45)16-13-22-14-17-24(18-15-22)46-20-3-2-8-27-30(36)32(38)34(40)33(39)31(27)37;2*7-4-2-1-3-5(8)6(9)10/h4,7,10,14-15,17-18H,2-3,5-6,8-9,11-12,19-20H2,1H3,(H,42,43)(H,44,45);2*5H,1-4,7-8H2,(H,9,10)
• InChIKey: AHTNGUYQXLCKBC-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 267.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.01
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid)?

The IUPAC name of 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid) (CID 173013606) is 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid).

What is the SMILES notation for 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid)?

The canonical SMILES for 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid) is Cc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)c(F)c(F)c(F)c4F)cc3)c2n1CCCC(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.

What is the InChIKey of 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid)?

The InChIKey is AHTNGUYQXLCKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F5NO5.2C6H14N2O2/c1-21-25(9-5-11-28(42)43)26-10-4-7-23(35(26)41(21)19-6-12-29(44)45)16-13-22-14-17-24(18-15-22)46-20-3-2-8-27-30(36)32(38)34(40)33(39)31(27)37;2*7-4-2-1-3-5(8)6(9)10/h4,7,10,14-15,17-18H,2-3,5-6,8-9,11-12,19-20H2,1H3,(H,42,43)(H,44,45);2*5H,1-4,7-8H2,(H,9,10).

What are the key properties of 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid)?

4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid) has a molecular weight of 934.01 g/mol, XLogP of 6.77, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-carboxypropyl)-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid;bis(2,6-diaminohexanoic acid) is sourced from PubChem (CID 173013606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).