4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile

C26H28ClN3O4 — CID 158270478

About 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile

4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile (PubChem CID 158270478) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile
• PubChem CID: 158270478
• Molecular Formula: C26H28ClN3O4
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.18
• IUPAC Name: 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile
• SMILES: CC(C)(C)OCCOc1cc(C(=O)O)c(Cl)c2cc[nH]c12.Cc1c(C#N)cc(C)c2[nH]ccc12
• InChI: InChI=1S/C15H18ClNO4.C11H10N2/c1-15(2,3)21-7-6-20-11-8-10(14(18)19)12(16)9-4-5-17-13(9)11;1-7-5-9(6-12)8(2)10-3-4-13-11(7)10/h4-5,8,17H,6-7H2,1-3H3,(H,18,19);3-5,13H,1-2H3
• InChIKey: GIYTWAXZUGCDBL-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 111.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
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 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile?

The IUPAC name of 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile (CID 158270478) is 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile.

What is the SMILES notation for 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile?

The canonical SMILES for 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile is CC(C)(C)OCCOc1cc(C(=O)O)c(Cl)c2cc[nH]c12.Cc1c(C#N)cc(C)c2[nH]ccc12.

What is the InChIKey of 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile?

The InChIKey is GIYTWAXZUGCDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4.C11H10N2/c1-15(2,3)21-7-6-20-11-8-10(14(18)19)12(16)9-4-5-17-13(9)11;1-7-5-9(6-12)8(2)10-3-4-13-11(7)10/h4-5,8,17H,6-7H2,1-3H3,(H,18,19);3-5,13H,1-2H3.

What are the key properties of 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile?

4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile has a molecular weight of 481.98 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid;4,7-dimethyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 158270478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).