3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide

C25H33FN4O4 — CID 163983239

IUPAC3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide
SMILESCCCOCCNCC(O)CNC(=O)c1ccc2n[nH]c(/C=C/C3=CC=C(F)CC3)c2c1OC
InChIInChI=1S/C25H33FN4O4/c1-3-13-34-14-12-27-15-19(31)16-28-25(32)20-9-11-22-23(24(20)33-2)21(29-30-22)10-6-17-4-7-18(26)8-5-17/h4,6-7,9-11,19,27,31H,3,5,8,12-16H2,1-2H3,(H,28,32)(H,29,30)/b10-6+
InChIKeyTUBSCXDVBQNAHX-UXBLZVDNSA-N
MW472.56 g/mol
LogP3.27
Rot. Bonds13

About 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide

3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide (PubChem CID 163983239) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide
PubChem CID163983239
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Name3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide
SMILESCCCOCCNCC(O)CNC(=O)c1ccc2n[nH]c(/C=C/C3=CC=C(F)CC3)c2c1OC
InChIInChI=1S/C25H33FN4O4/c1-3-13-34-14-12-27-15-19(31)16-28-25(32)20-9-11-22-23(24(20)33-2)21(29-30-22)10-6-17-4-7-18(26)8-5-17/h4,6-7,9-11,19,27,31H,3,5,8,12-16H2,1-2H3,(H,28,32)(H,29,30)/b10-6+
InChIKeyTUBSCXDVBQNAHX-UXBLZVDNSA-N
XLogP3.27
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide
CID 173122785
N-cyclopropyl-3-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide
CID 135987934
N-cyclopropyl-4-methoxy-3-(2-phenylethenyl)-2H-indazole-5-carboxamide
CID 136648690
N-cyclopropyl-4-methoxy-3-[2-(4-methoxyphenyl)ethenyl]-2H-indazole-5-carboxamide
CID 173122824
3-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid;ethyl 3-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylate;ethyl 4-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-4-methoxy-2H-indazole-5-carboxamide
CID 162189954
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(2-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide
CID 136601640
methyl 3-[2-(6-acetyl-3-pyridinyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylate
CID 173122685
3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide
CID 135987991
3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide
CID 135987956
3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
CID 135987971
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-methoxy-3-[2-(6-oxo-1H-pyridin-2-yl)ethenyl]-2H-indazole-5-carboxamide
CID 91115437
3-[2-(4-fluorophenyl)ethenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
CID 90963822

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide?
The IUPAC name of 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide (CID 163983239) is 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide?
The canonical SMILES for 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide is CCCOCCNCC(O)CNC(=O)c1ccc2n[nH]c(/C=C/C3=CC=C(F)CC3)c2c1OC.
What is the InChIKey of 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide?
The InChIKey is TUBSCXDVBQNAHX-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-3-13-34-14-12-27-15-19(31)16-28-25(32)20-9-11-22-23(24(20)33-2)21(29-30-22)10-6-17-4-7-18(26)8-5-17/h4,6-7,9-11,19,27,31H,3,5,8,12-16H2,1-2H3,(H,28,32)(H,29,30)/b10-6+.
What are the key properties of 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide?
3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 3.27, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide is sourced from PubChem (CID 163983239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).