3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide

C23H22FN3O4 — CID 163665992

About 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide

3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide (PubChem CID 163665992) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide
• PubChem CID: 163665992
• Molecular Formula: C23H22FN3O4
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.16
• IUPAC Name: 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide
• SMILES: O=C(NCc1ccco1)c1ccc2n[nH]c(/C=C/C3=CC=C(F)CC3)c2c1OCCO
• InChI: InChI=1S/C23H22FN3O4/c24-16-6-3-15(4-7-16)5-9-19-21-20(27-26-19)10-8-18(22(21)31-13-11-28)23(29)25-14-17-2-1-12-30-17/h1-3,5-6,8-10,12,28H,4,7,11,13-14H2,(H,25,29)(H,26,27)/b9-5+
• InChIKey: IYMHKTRSPWIFAO-WEVVVXLNSA-N
• XLogP: 4.04
• TPSA: 100.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide?

The IUPAC name of 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide (CID 163665992) is 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide.

What is the SMILES notation for 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide?

The canonical SMILES for 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide is O=C(NCc1ccco1)c1ccc2n[nH]c(/C=C/C3=CC=C(F)CC3)c2c1OCCO.

What is the InChIKey of 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide?

The InChIKey is IYMHKTRSPWIFAO-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-16-6-3-15(4-7-16)5-9-19-21-20(27-26-19)10-8-18(22(21)31-13-11-28)23(29)25-14-17-2-1-12-30-17/h1-3,5-6,8-10,12,28H,4,7,11,13-14H2,(H,25,29)(H,26,27)/b9-5+.

What are the key properties of 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide?

3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-(furan-2-ylmethyl)-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide is sourced from PubChem (CID 163665992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).