2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid

C23H23IN2O4 — CID 10279540

About 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid

2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid (PubChem CID 10279540) has the molecular formula C23H23IN2O4 and a molecular weight of 518.35 g/mol. Its IUPAC name is 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
• PubChem CID: 10279540
• Molecular Formula: C23H23IN2O4
• Molecular Weight: 518.35 g/mol
• Exact Mass: 518.07
• IUPAC Name: 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
• SMILES: NC(=O)C1CCCCc2c1c1c(OCC(=O)O)cccc1n2Cc1ccc(I)cc1
• InChI: InChI=1S/C23H23IN2O4/c24-15-10-8-14(9-11-15)12-26-17-5-2-1-4-16(23(25)29)21(17)22-18(26)6-3-7-19(22)30-13-20(27)28/h3,6-11,16H,1-2,4-5,12-13H2,(H2,25,29)(H,27,28)
• InChIKey: XJBICRRQCZATNN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 94.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.35
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid (CID 10279540) is 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid is NC(=O)C1CCCCc2c1c1c(OCC(=O)O)cccc1n2Cc1ccc(I)cc1.

What is the InChIKey of 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?

The InChIKey is XJBICRRQCZATNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN2O4/c24-15-10-8-14(9-11-15)12-26-17-5-2-1-4-16(23(25)29)21(17)22-18(26)6-3-7-19(22)30-13-20(27)28/h3,6-11,16H,1-2,4-5,12-13H2,(H2,25,29)(H,27,28).

What are the key properties of 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?

2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid has a molecular weight of 518.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid is sourced from PubChem (CID 10279540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).