4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide

C29H25Cl2N5O — CID 23570856

IUPAC4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide
SMILESNCCC(C(=O)Nc1ccc2[nH]nc(Nc3cccc(-c4ccccc4)c3)c2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H25Cl2N5O/c30-25-11-9-20(16-26(25)31)23(13-14-32)29(37)34-22-10-12-27-24(17-22)28(36-35-27)33-21-8-4-7-19(15-21)18-5-2-1-3-6-18/h1-12,15-17,23H,13-14,32H2,(H,34,37)(H2,33,35,36)
InChIKeyYEQMBQFDDFHTHJ-UHFFFAOYSA-N
MW530.46 g/mol
LogP7.35
Rot. Bonds8

About 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide

4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide (PubChem CID 23570856) has the molecular formula C29H25Cl2N5O and a molecular weight of 530.46 g/mol. Its IUPAC name is 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide.

Molecular Properties

Compound Name4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide
PubChem CID23570856
Molecular FormulaC29H25Cl2N5O
Molecular Weight530.46 g/mol
Exact Mass529.14
IUPAC Name4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide
SMILESNCCC(C(=O)Nc1ccc2[nH]nc(Nc3cccc(-c4ccccc4)c3)c2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H25Cl2N5O/c30-25-11-9-20(16-26(25)31)23(13-14-32)29(37)34-22-10-12-27-24(17-22)28(36-35-27)33-21-8-4-7-19(15-21)18-5-2-1-3-6-18/h1-12,15-17,23H,13-14,32H2,(H,34,37)(H2,33,35,36)
InChIKeyYEQMBQFDDFHTHJ-UHFFFAOYSA-N
XLogP7.35
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide?
The IUPAC name of 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide (CID 23570856) is 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide.
What is the SMILES notation for 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide?
The canonical SMILES for 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide is NCCC(C(=O)Nc1ccc2[nH]nc(Nc3cccc(-c4ccccc4)c3)c2c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide?
The InChIKey is YEQMBQFDDFHTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O/c30-25-11-9-20(16-26(25)31)23(13-14-32)29(37)34-22-10-12-27-24(17-22)28(36-35-27)33-21-8-4-7-19(15-21)18-5-2-1-3-6-18/h1-12,15-17,23H,13-14,32H2,(H,34,37)(H2,33,35,36).
What are the key properties of 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide?
4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide has a molecular weight of 530.46 g/mol, XLogP of 7.35, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide is sourced from PubChem (CID 23570856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).