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

C21H21N3O3 — CID 98139860

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

(2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (PubChem CID 98139860) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• PubChem CID: 98139860
• Molecular Formula: C21H21N3O3
• Molecular Weight: 363.42 g/mol
• Exact Mass: 363.16
• IUPAC Name: (2S)-2-(1H-indol-3-yl)-2-[(1S,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]c2ccccc12)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H21N3O3/c25-19-7-3-6-18-14-8-13(11-24(18)19)10-23(12-14)20(21(26)27)16-9-22-17-5-2-1-4-15(16)17/h1-7,9,13-14,20,22H,8,10-12H2,(H,26,27)/t13-,14-,20-/m0/s1
• InChIKey: JSDQWUZHRZGSJD-YRVVQQKDSA-N
• XLogP: 2.57
• TPSA: 78.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.42
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid (CID 98139860) is (2S)-2-(1H-indol-3-yl)-2-[(1S,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 (2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid?

The canonical SMILES for (2S)-2-(1H-indol-3-yl)-2-[(1S,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]c2ccccc12)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.

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

The InChIKey is JSDQWUZHRZGSJD-YRVVQQKDSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19-7-3-6-18-14-8-13(11-24(18)19)10-23(12-14)20(21(26)27)16-9-22-17-5-2-1-4-15(16)17/h1-7,9,13-14,20,22H,8,10-12H2,(H,26,27)/t13-,14-,20-/m0/s1.

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

(2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid has a molecular weight of 363.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid is sourced from PubChem (CID 98139860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).