(2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide

C28H27N3O3 — CID 134138437

IUPAC(2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide
SMILESCC(C)(C)[C@@H](O)C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C28H27N3O3/c1-28(2,3)26(33)27(34)29-21-11-7-10-19(16-21)25(32)20-13-14-22-23(30-31-24(22)17-20)15-12-18-8-5-4-6-9-18/h4-17,26,33H,1-3H3,(H,29,34)(H,30,31)/b15-12+/t26-/m0/s1
InChIKeyPKTHZGJOEOOQNL-UMEWRJQLSA-N
MW453.54 g/mol
LogP5.31
Rot. Bonds6

About (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide

(2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide (PubChem CID 134138437) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide
PubChem CID134138437
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide
SMILESCC(C)(C)[C@@H](O)C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C28H27N3O3/c1-28(2,3)26(33)27(34)29-21-11-7-10-19(16-21)25(32)20-13-14-22-23(30-31-24(22)17-20)15-12-18-8-5-4-6-9-18/h4-17,26,33H,1-3H3,(H,29,34)(H,30,31)/b15-12+/t26-/m0/s1
InChIKeyPKTHZGJOEOOQNL-UMEWRJQLSA-N
XLogP5.31
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide?
The IUPAC name of (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide (CID 134138437) is (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide.
What is the SMILES notation for (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide?
The canonical SMILES for (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide is CC(C)(C)[C@@H](O)C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.
What is the InChIKey of (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide?
The InChIKey is PKTHZGJOEOOQNL-UMEWRJQLSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-28(2,3)26(33)27(34)29-21-11-7-10-19(16-21)25(32)20-13-14-22-23(30-31-24(22)17-20)15-12-18-8-5-4-6-9-18/h4-17,26,33H,1-3H3,(H,29,34)(H,30,31)/b15-12+/t26-/m0/s1.
What are the key properties of (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide?
(2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide has a molecular weight of 453.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3,3-dimethyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]butanamide is sourced from PubChem (CID 134138437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).