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

C21H20BrN3O3 — CID 99981245

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

(2R)-2-(6-bromo-1H-indol-3-yl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (PubChem CID 99981245) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is (2R)-2-(6-bromo-1H-indol-3-yl)-2-[(1R,9S)-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-1H-indol-3-yl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• PubChem CID: 99981245
• Molecular Formula: C21H20BrN3O3
• Molecular Weight: 442.31 g/mol
• Exact Mass: 441.07
• IUPAC Name: (2R)-2-(6-bromo-1H-indol-3-yl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• SMILES: O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H20BrN3O3/c22-14-4-5-15-16(8-23-17(15)7-14)20(21(27)28)24-9-12-6-13(11-24)18-2-1-3-19(26)25(18)10-12/h1-5,7-8,12-13,20,23H,6,9-11H2,(H,27,28)/t12-,13+,20+/m0/s1
• InChIKey: BMPRVLOTHMJZNR-MRRFBWAASA-N
• XLogP: 3.34
• TPSA: 78.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.31
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[(1R,9S)-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-1H-indol-3-yl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (CID 99981245) is (2R)-2-(6-bromo-1H-indol-3-yl)-2-[(1R,9S)-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-1H-indol-3-yl)-2-[(1R,9S)-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-1H-indol-3-yl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.

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

The InChIKey is BMPRVLOTHMJZNR-MRRFBWAASA-N. The full InChI is InChI=1S/C21H20BrN3O3/c22-14-4-5-15-16(8-23-17(15)7-14)20(21(27)28)24-9-12-6-13(11-24)18-2-1-3-19(26)25(18)10-12/h1-5,7-8,12-13,20,23H,6,9-11H2,(H,27,28)/t12-,13+,20+/m0/s1.

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

(2R)-2-(6-bromo-1H-indol-3-yl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid has a molecular weight of 442.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(6-bromo-1H-indol-3-yl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is sourced from PubChem (CID 99981245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).