2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid

C25H26IN3O7 — CID 44539982

About 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid (PubChem CID 44539982) has the molecular formula C25H26IN3O7 and a molecular weight of 607.40 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
• PubChem CID: 44539982
• Molecular Formula: C25H26IN3O7
• Molecular Weight: 607.40 g/mol
• Exact Mass: 607.08
• IUPAC Name: 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
• SMILES: CC1(C)c2ccccc2N(CCN(CC(=O)O)CC(=O)O)C12C=Cc1cc([N+](=O)[O-])cc(CI)c1O2
• InChI: InChI=1S/C25H26IN3O7/c1-24(2)19-5-3-4-6-20(19)28(10-9-27(14-21(30)31)15-22(32)33)25(24)8-7-16-11-18(29(34)35)12-17(13-26)23(16)36-25/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: HUJJCBLXEBZXGX-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 133.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.40
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid (CID 44539982) is 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid is CC1(C)c2ccccc2N(CCN(CC(=O)O)CC(=O)O)C12C=Cc1cc([N+](=O)[O-])cc(CI)c1O2.

What is the InChIKey of 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid?

The InChIKey is HUJJCBLXEBZXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26IN3O7/c1-24(2)19-5-3-4-6-20(19)28(10-9-27(14-21(30)31)15-22(32)33)25(24)8-7-16-11-18(29(34)35)12-17(13-26)23(16)36-25/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid?

2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid has a molecular weight of 607.40 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid is sourced from PubChem (CID 44539982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).