(2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

C23H22BrN3O5 — CID 125121970

About (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

(2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (PubChem CID 125121970) has the molecular formula C23H22BrN3O5 and a molecular weight of 500.35 g/mol. Its IUPAC name is (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• PubChem CID: 125121970
• Molecular Formula: C23H22BrN3O5
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.07
• IUPAC Name: (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• SMILES: O=C(O)Cn1cc([C@H](C(=O)O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccc(Br)cc21
• InChI: InChI=1S/C23H22BrN3O5/c24-15-4-5-16-17(11-25(12-21(29)30)19(16)7-15)22(23(31)32)26-8-13-6-14(10-26)18-2-1-3-20(28)27(18)9-13/h1-5,7,11,13-14,22H,6,8-10,12H2,(H,29,30)(H,31,32)/t13-,14-,22-/m1/s1
• InChIKey: BNDXYQPZYYJTGI-XDEPDNQISA-N
• XLogP: 2.90
• TPSA: 104.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The IUPAC name of (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (CID 125121970) is (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid.

What is the SMILES notation for (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The canonical SMILES for (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is O=C(O)Cn1cc([C@H](C(=O)O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccc(Br)cc21.

What is the InChIKey of (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The InChIKey is BNDXYQPZYYJTGI-XDEPDNQISA-N. The full InChI is InChI=1S/C23H22BrN3O5/c24-15-4-5-16-17(11-25(12-21(29)30)19(16)7-15)22(23(31)32)26-8-13-6-14(10-26)18-2-1-3-20(28)27(18)9-13/h1-5,7,11,13-14,22H,6,8-10,12H2,(H,29,30)(H,31,32)/t13-,14-,22-/m1/s1.

What are the key properties of (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

(2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid has a molecular weight of 500.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is sourced from PubChem (CID 125121970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).