6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid

C30H31ClFNO3 — CID 171788604

About 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid

6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid (PubChem CID 171788604) has the molecular formula C30H31ClFNO3 and a molecular weight of 508.03 g/mol. Its IUPAC name is 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid
• PubChem CID: 171788604
• Molecular Formula: C30H31ClFNO3
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.20
• IUPAC Name: 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid
• SMILES: CC/C(C)=C(\CC)c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(C)c12
• InChI: InChI=1S/C30H31ClFNO3/c1-5-18(3)21(6-2)27-25(31)15-14-24-23(29(30(34)35)33(4)28(24)27)10-8-16-36-26-11-7-9-19-17-20(32)12-13-22(19)26/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3,(H,34,35)/b21-18+
• InChIKey: LQUACJCDGCYEIW-DYTRJAOYSA-N
• XLogP: 8.43
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	8.43
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'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid (CID 171788604) is 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid is CC/C(C)=C(\CC)c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(C)c12.

What is the InChIKey of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid?

The InChIKey is LQUACJCDGCYEIW-DYTRJAOYSA-N. The full InChI is InChI=1S/C30H31ClFNO3/c1-5-18(3)21(6-2)27-25(31)15-14-24-23(29(30(34)35)33(4)28(24)27)10-8-16-36-26-11-7-9-19-17-20(32)12-13-22(19)26/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3,(H,34,35)/b21-18+.

What are the key properties of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid?

6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid has a molecular weight of 508.03 g/mol, XLogP of 8.43, 9 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-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid is sourced from PubChem (CID 171788604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).