6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid

C27H33N3O3 — CID 123647129

About 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid

6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid (PubChem CID 123647129) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid
• PubChem CID: 123647129
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid
• SMILES: CC(=CC=C1N(C)c2ccccc2C1(C)C)c1ccc(C(=O)NCCCCCC(=O)O)cn1
• InChI: InChI=1S/C27H33N3O3/c1-19(13-16-24-27(2,3)21-10-7-8-11-23(21)30(24)4)22-15-14-20(18-29-22)26(33)28-17-9-5-6-12-25(31)32/h7-8,10-11,13-16,18H,5-6,9,12,17H2,1-4H3,(H,28,33)(H,31,32)
• InChIKey: SPNJABQYVYISSO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid (CID 123647129) is 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid is CC(=CC=C1N(C)c2ccccc2C1(C)C)c1ccc(C(=O)NCCCCCC(=O)O)cn1.

What is the InChIKey of 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid?

The InChIKey is SPNJABQYVYISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19(13-16-24-27(2,3)21-10-7-8-11-23(21)30(24)4)22-15-14-20(18-29-22)26(33)28-17-9-5-6-12-25(31)32/h7-8,10-11,13-16,18H,5-6,9,12,17H2,1-4H3,(H,28,33)(H,31,32).

What are the key properties of 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid?

6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid has a molecular weight of 447.58 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 123647129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).