[3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone

C25H22N4O — CID 70128556

IUPAC[3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone
SMILESC/C=C/CNc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIInChI=1S/C25H22N4O/c1-2-3-14-27-21-9-6-7-18(16-21)25(30)19-10-12-22-23(28-29-24(22)17-19)13-11-20-8-4-5-15-26-20/h2-13,15-17,27H,14H2,1H3,(H,28,29)/b3-2+,13-11+
InChIKeyQQNAJKIHBXTNHJ-SXBUOHTDSA-N
MW394.48 g/mol
LogP5.35
Rot. Bonds7

About [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone

[3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone (PubChem CID 70128556) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone.

Molecular Properties

Compound Name[3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone
PubChem CID70128556
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name[3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone
SMILESC/C=C/CNc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIInChI=1S/C25H22N4O/c1-2-3-14-27-21-9-6-7-18(16-21)25(30)19-10-12-22-23(28-29-24(22)17-19)13-11-20-8-4-5-15-26-20/h2-13,15-17,27H,14H2,1H3,(H,28,29)/b3-2+,13-11+
InChIKeyQQNAJKIHBXTNHJ-SXBUOHTDSA-N
XLogP5.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
CID 91541232
1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 22978009
[3-(methylamino)phenyl]-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone
CID 142037641
N-[3-[3-(2-phenylethenyl)-1H-indazole-6-carbonyl]phenyl]-2-pyridin-2-ylacetamide
CID 91592587
(5-amino-2,4-dimethylphenyl)-[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]methanone
CID 90897556
(E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide
CID 134151491
(2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide
CID 134138437
N-[3-(methylcarbamoyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134146122
N-(3-methylphenyl)-3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propanamide
CID 175129584
N-methyl-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfonyl]benzamide
CID 91810708
N-methyl-3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide
CID 155514174
2,5-dimethyl-N-[2-methyl-5-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 91046169

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone?
The IUPAC name of [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone (CID 70128556) is [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone.
What is the SMILES notation for [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone?
The canonical SMILES for [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone is C/C=C/CNc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1.
What is the InChIKey of [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone?
The InChIKey is QQNAJKIHBXTNHJ-SXBUOHTDSA-N. The full InChI is InChI=1S/C25H22N4O/c1-2-3-14-27-21-9-6-7-18(16-21)25(30)19-10-12-22-23(28-29-24(22)17-19)13-11-20-8-4-5-15-26-20/h2-13,15-17,27H,14H2,1H3,(H,28,29)/b3-2+,13-11+.
What are the key properties of [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone?
[3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-but-2-enyl]amino]phenyl]-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]methanone is sourced from PubChem (CID 70128556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).