2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C23H22FN3O3 — CID 66811974

About 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811974) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• PubChem CID: 66811974
• Molecular Formula: C23H22FN3O3
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.16
• IUPAC Name: 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• SMILES: O=C(O)Cn1c2c(c3cc(F)ccc31)CC(NC(=O)C1Cc3ccccc3N1)CC2
• InChI: InChI=1S/C23H22FN3O3/c24-14-5-7-20-16(10-14)17-11-15(6-8-21(17)27(20)12-22(28)29)25-23(30)19-9-13-3-1-2-4-18(13)26-19/h1-5,7,10,15,19,26H,6,8-9,11-12H2,(H,25,30)(H,28,29)
• InChIKey: BKISPUCJBOFNSN-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 83.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The IUPAC name of 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811974) is 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

What is the SMILES notation for 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The canonical SMILES for 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)CC(NC(=O)C1Cc3ccccc3N1)CC2.

What is the InChIKey of 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The InChIKey is BKISPUCJBOFNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-14-5-7-20-16(10-14)17-11-15(6-8-21(17)27(20)12-22(28)29)25-23(30)19-9-13-3-1-2-4-18(13)26-19/h1-5,7,10,15,19,26H,6,8-9,11-12H2,(H,25,30)(H,28,29).

What are the key properties of 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 407.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).