1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one

C24H25IN2O2 — CID 146856880

IUPAC1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one
SMILESO=C(Cc1ccc2c(c1)c(I)nn2C1CCCCO1)C(c1ccccc1)C1CC1
InChIInChI=1S/C24H25IN2O2/c25-24-19-14-16(9-12-20(19)27(26-24)22-8-4-5-13-29-22)15-21(28)23(18-10-11-18)17-6-2-1-3-7-17/h1-3,6-7,9,12,14,18,22-23H,4-5,8,10-11,13,15H2
InChIKeySJTUZUWFGDHIJM-UHFFFAOYSA-N
MW500.38 g/mol
LogP5.65
Rot. Bonds6

About 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one

1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one (PubChem CID 146856880) has the molecular formula C24H25IN2O2 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one
PubChem CID146856880
Molecular FormulaC24H25IN2O2
Molecular Weight500.38 g/mol
Exact Mass500.10
IUPAC Name1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one
SMILESO=C(Cc1ccc2c(c1)c(I)nn2C1CCCCO1)C(c1ccccc1)C1CC1
InChIInChI=1S/C24H25IN2O2/c25-24-19-14-16(9-12-20(19)27(26-24)22-8-4-5-13-29-22)15-21(28)23(18-10-11-18)17-6-2-1-3-7-17/h1-3,6-7,9,12,14,18,22-23H,4-5,8,10-11,13,15H2
InChIKeySJTUZUWFGDHIJM-UHFFFAOYSA-N
XLogP5.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127884
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
CID 154728740
1-(oxan-2-yl)-5-pyridin-3-ylindazole-3-carboxylic acid
CID 86679701
3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine
CID 174203496
4-fluoro-3-iodo-1-(oxan-2-yl)indazol-5-ol
CID 169101675
5-benzyl-1-(oxan-2-yl)indazole
CID 156734105
3-iodo-4-methoxy-1-(oxan-2-yl)indazol-5-ol
CID 169101637
3-chloro-1-(oxan-2-yl)indazole
CID 66909910
3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole
CID 69454397

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one (CID 146856880) is 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one is O=C(Cc1ccc2c(c1)c(I)nn2C1CCCCO1)C(c1ccccc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one?
The InChIKey is SJTUZUWFGDHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN2O2/c25-24-19-14-16(9-12-20(19)27(26-24)22-8-4-5-13-29-22)15-21(28)23(18-10-11-18)17-6-2-1-3-7-17/h1-3,6-7,9,12,14,18,22-23H,4-5,8,10-11,13,15H2.
What are the key properties of 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one?
1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one has a molecular weight of 500.38 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one is sourced from PubChem (CID 146856880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).