(5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate

C24H17N3O5 — CID 110169826

IUPAC(5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate
SMILESCC(C)n1nc(OC(=O)c2cccc3c2-c2ccccc2C3=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H17N3O5/c1-13(2)26-20-11-10-14(27(30)31)12-19(20)23(25-26)32-24(29)18-9-5-8-17-21(18)15-6-3-4-7-16(15)22(17)28/h3-13H,1-2H3
InChIKeyVDVOTJWGSBZRIH-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.96
Rot. Bonds4

About (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate

(5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate (PubChem CID 110169826) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate.

Molecular Properties

Compound Name(5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate
PubChem CID110169826
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name(5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate
SMILESCC(C)n1nc(OC(=O)c2cccc3c2-c2ccccc2C3=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H17N3O5/c1-13(2)26-20-11-10-14(27(30)31)12-19(20)23(25-26)32-24(29)18-9-5-8-17-21(18)15-6-3-4-7-16(15)22(17)28/h3-13H,1-2H3
InChIKeyVDVOTJWGSBZRIH-UHFFFAOYSA-N
XLogP4.96
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid
CID 157056550
(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
CID 110169807
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole
CID 155672857
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate
CID 102242119
[2-(3-nitroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534829
2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
CID 2802144
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate?
The IUPAC name of (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate (CID 110169826) is (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate.
What is the SMILES notation for (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate?
The canonical SMILES for (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate is CC(C)n1nc(OC(=O)c2cccc3c2-c2ccccc2C3=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate?
The InChIKey is VDVOTJWGSBZRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c1-13(2)26-20-11-10-14(27(30)31)12-19(20)23(25-26)32-24(29)18-9-5-8-17-21(18)15-6-3-4-7-16(15)22(17)28/h3-13H,1-2H3.
What are the key properties of (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate?
(5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate is sourced from PubChem (CID 110169826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).