benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate

C21H21IN2O4 — CID 135318077

IUPACbenzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
SMILESCC(C)(C)OC(=O)Cn1nc(I)c2ccc(C(=O)OCc3ccccc3)cc21
InChIInChI=1S/C21H21IN2O4/c1-21(2,3)28-18(25)12-24-17-11-15(9-10-16(17)19(22)23-24)20(26)27-13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
InChIKeyYKQQIMFVVFBDGF-UHFFFAOYSA-N
MW492.31 g/mol
LogP4.34
Rot. Bonds5

About benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate

benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate (PubChem CID 135318077) has the molecular formula C21H21IN2O4 and a molecular weight of 492.31 g/mol. Its IUPAC name is benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
PubChem CID135318077
Molecular FormulaC21H21IN2O4
Molecular Weight492.31 g/mol
Exact Mass492.05
IUPAC Namebenzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
SMILESCC(C)(C)OC(=O)Cn1nc(I)c2ccc(C(=O)OCc3ccccc3)cc21
InChIInChI=1S/C21H21IN2O4/c1-21(2,3)28-18(25)12-24-17-11-15(9-10-16(17)19(22)23-24)20(26)27-13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
InChIKeyYKQQIMFVVFBDGF-UHFFFAOYSA-N
XLogP4.34
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
CID 129217032
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865
5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
CID 142728122
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate
CID 137147204
tert-butyl 2-(3-ethyl-5-hydroxyindazol-1-yl)acetate
CID 123586260
benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate
CID 170055458
benzyl 3-tert-butylbenzoate
CID 59132221
tert-butyl 2-(3-iodo-5-methylpyrazol-1-yl)acetate
CID 135395562
3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
CID 121281539
benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
CID 22612542

Frequently Asked Questions

What is the IUPAC name of benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate?
The IUPAC name of benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate (CID 135318077) is benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate.
What is the SMILES notation for benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate?
The canonical SMILES for benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate is CC(C)(C)OC(=O)Cn1nc(I)c2ccc(C(=O)OCc3ccccc3)cc21.
What is the InChIKey of benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate?
The InChIKey is YKQQIMFVVFBDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O4/c1-21(2,3)28-18(25)12-24-17-11-15(9-10-16(17)19(22)23-24)20(26)27-13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3.
What are the key properties of benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate?
benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate has a molecular weight of 492.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate is sourced from PubChem (CID 135318077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).