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

C30H33ClN4O2 — CID 168968291

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3CCCCc2ccccc2)c1
InChIInChI=1S/C30H33ClN4O2/c1-30(2,3)29(37)32-19-22-15-16-25(31)23(18-22)28(36)34-26-13-9-14-27-24(26)20-33-35(27)17-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-16,18,20H,7-8,12,17,19H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyJHMWWWWWMBZHBG-UHFFFAOYSA-N
MW517.07 g/mol
LogP6.63
Rot. Bonds9

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

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide (PubChem CID 168968291) has the molecular formula C30H33ClN4O2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide
PubChem CID168968291
Molecular FormulaC30H33ClN4O2
Molecular Weight517.07 g/mol
Exact Mass516.23
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3CCCCc2ccccc2)c1
InChIInChI=1S/C30H33ClN4O2/c1-30(2,3)29(37)32-19-22-15-16-25(31)23(18-22)28(36)34-26-13-9-14-27-24(26)20-33-35(27)17-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-16,18,20H,7-8,12,17,19H2,1-3H3,(H,32,37)(H,34,36)
InChIKeyJHMWWWWWMBZHBG-UHFFFAOYSA-N
XLogP6.63
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2-phenylethyl)indazol-4-yl]benzamide
CID 168968201
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-(6-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968152
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-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-(4-phenylbutyl)indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide (CID 168968291) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3CCCCc2ccccc2)c1.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide?
The InChIKey is JHMWWWWWMBZHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O2/c1-30(2,3)29(37)32-19-22-15-16-25(31)23(18-22)28(36)34-26-13-9-14-27-24(26)20-33-35(27)17-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-16,18,20H,7-8,12,17,19H2,1-3H3,(H,32,37)(H,34,36).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(4-phenylbutyl)indazol-4-yl]benzamide has a molecular weight of 517.07 g/mol, XLogP of 6.63, 9 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-(4-phenylbutyl)indazol-4-yl]benzamide is sourced from PubChem (CID 168968291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).