3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate

C24H26N6O2 — CID 118048998

IUPAC3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate
SMILESC=C(CN1CCCOCC1)O/C(=N\N)c1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12
InChIInChI=1S/C24H26N6O2/c1-16(15-30-8-3-10-31-11-9-30)32-24(28-25)20-12-17(13-23-21(20)14-27-29-23)18-4-2-5-22-19(18)6-7-26-22/h2,4-7,12-14,26H,1,3,8-11,15,25H2,(H,27,29)/b28-24-
InChIKeyRQBWHEQTEXCRTO-COOPMVRXSA-N
MW430.51 g/mol
LogP3.58
Rot. Bonds5

About 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate

3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate (PubChem CID 118048998) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate.

Molecular Properties

Compound Name3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate
PubChem CID118048998
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate
SMILESC=C(CN1CCCOCC1)O/C(=N\N)c1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12
InChIInChI=1S/C24H26N6O2/c1-16(15-30-8-3-10-31-11-9-30)32-24(28-25)20-12-17(13-23-21(20)14-27-29-23)18-4-2-5-22-19(18)6-7-26-22/h2,4-7,12-14,26H,1,3,8-11,15,25H2,(H,27,29)/b28-24-
InChIKeyRQBWHEQTEXCRTO-COOPMVRXSA-N
XLogP3.58
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-2-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 58356325
4-[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylmorpholine
CID 66695778
2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazole
CID 122212728
4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,6-dimethylmorpholine
CID 90975633
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 44540312
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyridine-2-carboxamide
CID 44540137
(Z)-4-[amino(methyl)amino]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-2-methylidenebut-3-enamide
CID 89122382
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
CID 44539956
2,6-difluoro-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]benzamide
CID 44540134
6-[(4,4-dimethylpiperidin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide
CID 44540140
2-ethoxy-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-3-carboxamide
CID 44540319
1-ethyl-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 58356412

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate?
The IUPAC name of 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate (CID 118048998) is 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate.
What is the SMILES notation for 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate?
The canonical SMILES for 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate is C=C(CN1CCCOCC1)O/C(=N\N)c1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12.
What is the InChIKey of 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate?
The InChIKey is RQBWHEQTEXCRTO-COOPMVRXSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-16(15-30-8-3-10-31-11-9-30)32-24(28-25)20-12-17(13-23-21(20)14-27-29-23)18-4-2-5-22-19(18)6-7-26-22/h2,4-7,12-14,26H,1,3,8-11,15,25H2,(H,27,29)/b28-24-.
What are the key properties of 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate?
3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate has a molecular weight of 430.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-oxazepan-4-yl)prop-1-en-2-yl (4Z)-6-(1H-indol-4-yl)-1H-indazole-4-carbohydrazonate is sourced from PubChem (CID 118048998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).