6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid

C37H43ClFNO3 — CID 171789026

About 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid

6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid (PubChem CID 171789026) has the molecular formula C37H43ClFNO3 and a molecular weight of 604.21 g/mol. Its IUPAC name is 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid
• PubChem CID: 171789026
• Molecular Formula: C37H43ClFNO3
• Molecular Weight: 604.21 g/mol
• Exact Mass: 603.29
• IUPAC Name: 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid
• SMILES: C/C=C(C)\C(=C(\C)C(C)C)c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(CCC(C)C)c12
• InChI: InChI=1S/C37H43ClFNO3/c1-8-24(6)33(25(7)23(4)5)34-31(38)17-16-30-29(36(37(41)42)40(35(30)34)19-18-22(2)3)12-10-20-43-32-13-9-11-26-21-27(39)14-15-28(26)32/h8-9,11,13-17,21-23H,10,12,18-20H2,1-7H3,(H,41,42)/b24-8-,33-25+
• InChIKey: ZQTQCQGOSVIFRB-QKWHSMFOSA-N
• XLogP: 10.74
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.21
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid (CID 171789026) is 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid is C/C=C(C)\C(=C(\C)C(C)C)c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(CCC(C)C)c12.

What is the InChIKey of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid?

The InChIKey is ZQTQCQGOSVIFRB-QKWHSMFOSA-N. The full InChI is InChI=1S/C37H43ClFNO3/c1-8-24(6)33(25(7)23(4)5)34-31(38)17-16-30-29(36(37(41)42)40(35(30)34)19-18-22(2)3)12-10-20-43-32-13-9-11-26-21-27(39)14-15-28(26)32/h8-9,11,13-17,21-23H,10,12,18-20H2,1-7H3,(H,41,42)/b24-8-,33-25+.

What are the key properties of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid?

6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid has a molecular weight of 604.21 g/mol, XLogP of 10.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid is sourced from PubChem (CID 171789026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).