[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid

C27H24ClIN2O5 — CID 160648793

IUPAC[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid
SMILESO=C(O)c1ccccc1I(=O)=O.O=C(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C20H19ClN2O.C7H5IO4/c21-15-10-12-16(13-11-15)23-19(17-8-4-5-9-18(17)22-23)20(24)14-6-2-1-3-7-14;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-5,8-14H,1-3,6-7H2;1-4H,(H,9,10)
InChIKeyRKDJIRHUNZUKIF-UHFFFAOYSA-N
MW618.86 g/mol
LogP7.19
Rot. Bonds5

About [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid

[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid (PubChem CID 160648793) has the molecular formula C27H24ClIN2O5 and a molecular weight of 618.86 g/mol. Its IUPAC name is [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid.

Molecular Properties

Compound Name[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid
PubChem CID160648793
Molecular FormulaC27H24ClIN2O5
Molecular Weight618.86 g/mol
Exact Mass618.04
IUPAC Name[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid
SMILESO=C(O)c1ccccc1I(=O)=O.O=C(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C20H19ClN2O.C7H5IO4/c21-15-10-12-16(13-11-15)23-19(17-8-4-5-9-18(17)22-23)20(24)14-6-2-1-3-7-14;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-5,8-14H,1-3,6-7H2;1-4H,(H,9,10)
InChIKeyRKDJIRHUNZUKIF-UHFFFAOYSA-N
XLogP7.19
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid?
The IUPAC name of [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid (CID 160648793) is [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid.
What is the SMILES notation for [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid?
The canonical SMILES for [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid is O=C(O)c1ccccc1I(=O)=O.O=C(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid?
The InChIKey is RKDJIRHUNZUKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O.C7H5IO4/c21-15-10-12-16(13-11-15)23-19(17-8-4-5-9-18(17)22-23)20(24)14-6-2-1-3-7-14;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-5,8-14H,1-3,6-7H2;1-4H,(H,9,10).
What are the key properties of [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid?
[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid has a molecular weight of 618.86 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)indazol-3-yl]-cyclohexylmethanone;2-iodylbenzoic acid is sourced from PubChem (CID 160648793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).