6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole

C27H28ClFN2 — CID 142868681

About 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole

6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole (PubChem CID 142868681) has the molecular formula C27H28ClFN2 and a molecular weight of 434.99 g/mol. Its IUPAC name is 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole.

Molecular Properties

• Compound Name: 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole
• PubChem CID: 142868681
• Molecular Formula: C27H28ClFN2
• Molecular Weight: 434.99 g/mol
• Exact Mass: 434.19
• IUPAC Name: 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole
• SMILES: C=C(C)C(=C)c1c[nH]c2cc(Cl)c(C(=C)N3CCC(Cc4ccc(F)cc4)CC3)cc12
• InChI: InChI=1S/C27H28ClFN2/c1-17(2)18(3)25-16-30-27-15-26(28)23(14-24(25)27)19(4)31-11-9-21(10-12-31)13-20-5-7-22(29)8-6-20/h5-8,14-16,21,30H,1,3-4,9-13H2,2H3
• InChIKey: DMTMMJKSKYSZJB-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.99
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole?

The IUPAC name of 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole (CID 142868681) is 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole.

What is the SMILES notation for 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole?

The canonical SMILES for 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole is C=C(C)C(=C)c1c[nH]c2cc(Cl)c(C(=C)N3CCC(Cc4ccc(F)cc4)CC3)cc12.

What is the InChIKey of 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole?

The InChIKey is DMTMMJKSKYSZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2/c1-17(2)18(3)25-16-30-27-15-26(28)23(14-24(25)27)19(4)31-11-9-21(10-12-31)13-20-5-7-22(29)8-6-20/h5-8,14-16,21,30H,1,3-4,9-13H2,2H3.

What are the key properties of 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole?

6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole has a molecular weight of 434.99 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-3-(3-methylbuta-1,3-dien-2-yl)-1H-indole is sourced from PubChem (CID 142868681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).