4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide

C26H26ClN3O — CID 175244870

IUPAC4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
SMILESCc1cc(Cl)ccc1-c1ccc2c(cnn2C(CC(C)C)c2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C26H26ClN3O/c1-16(2)12-25(18-4-6-19(7-5-18)26(28)31)30-24-11-8-20(14-21(24)15-29-30)23-10-9-22(27)13-17(23)3/h4-11,13-16,25H,12H2,1-3H3,(H2,28,31)
InChIKeyPZBWTOXLUNTNNF-UHFFFAOYSA-N
MW431.97 g/mol
LogP6.40
Rot. Bonds6

About 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide

4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide (PubChem CID 175244870) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
PubChem CID175244870
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
SMILESCc1cc(Cl)ccc1-c1ccc2c(cnn2C(CC(C)C)c2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C26H26ClN3O/c1-16(2)12-25(18-4-6-19(7-5-18)26(28)31)30-24-11-8-20(14-21(24)15-29-30)23-10-9-22(27)13-17(23)3/h4-11,13-16,25H,12H2,1-3H3,(H2,28,31)
InChIKeyPZBWTOXLUNTNNF-UHFFFAOYSA-N
XLogP6.40
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157
5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
CID 158983908
5-[1-[6-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]pyridine-2-carbaldehyde
CID 175244915
5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
CID 152797705
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304119
4-chloro-2-methyl-1-(4-propan-2-ylphenyl)benzene
CID 71243768
5-[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]-2-pyridinyl]-5-oxopentanoic acid
CID 159432023
5-[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
CID 157188096
2-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]acetamide
CID 90096296
[3-carbamoyl-4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]phenyl] propanoate
CID 175244965
(2R)-2-[[3-methyl-4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 78321650
2-[4-(4-chlorophenyl)-3-methylphenyl]propanoyl chloride
CID 18426294

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide?
The IUPAC name of 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide (CID 175244870) is 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide is Cc1cc(Cl)ccc1-c1ccc2c(cnn2C(CC(C)C)c2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide?
The InChIKey is PZBWTOXLUNTNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-16(2)12-25(18-4-6-19(7-5-18)26(28)31)30-24-11-8-20(14-21(24)15-29-30)23-10-9-22(27)13-17(23)3/h4-11,13-16,25H,12H2,1-3H3,(H2,28,31).
What are the key properties of 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide?
4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide has a molecular weight of 431.97 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 175244870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).