4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid

C27H29ClN2O5 — CID 158702688

About 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 158702688) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 158702688
• Molecular Formula: C27H29ClN2O5
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.18
• IUPAC Name: 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: Cn1c(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)c(Cl)c2ccccc21
• InChI: InChI=1S/C27H29ClN2O5/c1-30-22-6-3-2-5-21(22)24(28)25(30)26(32)29-16-4-7-23(31)17-8-12-19(13-9-17)35-20-14-10-18(11-15-20)27(33)34/h2-3,5-6,8-9,12-13,18,20H,4,7,10-11,14-16H2,1H3,(H,29,32)(H,33,34)
• InChIKey: IHSXTJGMZNETMS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 158702688) is 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid is Cn1c(C(=O)NCCCC(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)c(Cl)c2ccccc21.

What is the InChIKey of 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is IHSXTJGMZNETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-30-22-6-3-2-5-21(22)24(28)25(30)26(32)29-16-4-7-23(31)17-8-12-19(13-9-17)35-20-14-10-18(11-15-20)27(33)34/h2-3,5-6,8-9,12-13,18,20H,4,7,10-11,14-16H2,1H3,(H,29,32)(H,33,34).

What are the key properties of 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 496.99 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(3-chloro-1-methylindole-2-carbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158702688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).