4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide

C23H25ClIN3O2 — CID 155449238

IUPAC4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide
SMILESCOc1cc2nn(C3CCC(C(C)I)CC3)cc2cc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClIN3O2/c1-14(25)15-5-9-19(10-6-15)28-13-17-11-21(22(30-2)12-20(17)27-28)26-23(29)16-3-7-18(24)8-4-16/h3-4,7-8,11-15,19H,5-6,9-10H2,1-2H3,(H,26,29)
InChIKeyNOZAFGMNRBQMLL-UHFFFAOYSA-N
MW537.83 g/mol
LogP6.51
Rot. Bonds5

About 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide

4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide (PubChem CID 155449238) has the molecular formula C23H25ClIN3O2 and a molecular weight of 537.83 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide
PubChem CID155449238
Molecular FormulaC23H25ClIN3O2
Molecular Weight537.83 g/mol
Exact Mass537.07
IUPAC Name4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide
SMILESCOc1cc2nn(C3CCC(C(C)I)CC3)cc2cc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClIN3O2/c1-14(25)15-5-9-19(10-6-15)28-13-17-11-21(22(30-2)12-20(17)27-28)26-23(29)16-3-7-18(24)8-4-16/h3-4,7-8,11-15,19H,5-6,9-10H2,1-2H3,(H,26,29)
InChIKeyNOZAFGMNRBQMLL-UHFFFAOYSA-N
XLogP6.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]benzamide
CID 167375489
N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-5-methoxypyridine-3-carboxamide
CID 167156200
N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 155449126
2-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]benzamide
CID 167156352
N-[6-methoxy-2-(4-methylcyclohexyl)indazol-5-yl]-4-(trifluoromethyl)benzamide
CID 170240298
3-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]pyridine-2-carboxamide
CID 155448904
6-isocyano-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]pyridine-2-carboxamide
CID 167375733
3-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]-5-(trifluoromethyl)benzamide
CID 163400249
N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 155448924
(2S)-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]oxane-2-carboxamide
CID 155449467
4-chloro-N-(2-cyclohexyl-6-methoxyindazol-5-yl)-1-propan-2-ylpyrazole-3-carboxamide
CID 155449171
N-[2-(4-formylcyclohexyl)-6-methoxyindazol-5-yl]pyrimidine-5-carboxamide
CID 155437502

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide (CID 155449238) is 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide is COc1cc2nn(C3CCC(C(C)I)CC3)cc2cc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide?
The InChIKey is NOZAFGMNRBQMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClIN3O2/c1-14(25)15-5-9-19(10-6-15)28-13-17-11-21(22(30-2)12-20(17)27-28)26-23(29)16-3-7-18(24)8-4-16/h3-4,7-8,11-15,19H,5-6,9-10H2,1-2H3,(H,26,29).
What are the key properties of 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide?
4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide has a molecular weight of 537.83 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide is sourced from PubChem (CID 155449238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).