2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide

C28H29ClN4O2 — CID 168968201

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3CCc2ccccc2)c1
InChIInChI=1S/C28H29ClN4O2/c1-28(2,3)27(35)30-17-20-12-13-23(29)21(16-20)26(34)32-24-10-7-11-25-22(24)18-31-33(25)15-14-19-8-5-4-6-9-19/h4-13,16,18H,14-15,17H2,1-3H3,(H,30,35)(H,32,34)
InChIKeyCPROPVXVORWNQR-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.85
Rot. Bonds7

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide (PubChem CID 168968201) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
PubChem CID168968201
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3CCc2ccccc2)c1
InChIInChI=1S/C28H29ClN4O2/c1-28(2,3)27(35)30-17-20-12-13-23(29)21(16-20)26(34)32-24-10-7-11-25-22(24)18-31-33(25)15-14-19-8-5-4-6-9-19/h4-13,16,18H,14-15,17H2,1-3H3,(H,30,35)(H,32,34)
InChIKeyCPROPVXVORWNQR-UHFFFAOYSA-N
XLogP5.85
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide
CID 168968291
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 168967958
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
CID 168968275
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968152
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
2-chloro-N-[1-(6-cyano-3-pyridinyl)indazol-4-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 168968017
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968310
2-chloro-N-[1-(4-chlorophenyl)indazol-4-yl]-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 168968066
5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]-2-(trifluoromethyl)benzamide
CID 168968151
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 168967987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide (CID 168968201) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3CCc2ccccc2)c1.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide?
The InChIKey is CPROPVXVORWNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-28(2,3)27(35)30-17-20-12-13-23(29)21(16-20)26(34)32-24-10-7-11-25-22(24)18-31-33(25)15-14-19-8-5-4-6-9-19/h4-13,16,18H,14-15,17H2,1-3H3,(H,30,35)(H,32,34).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide has a molecular weight of 489.02 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide is sourced from PubChem (CID 168968201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).