N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide

C24H23N5O2 — CID 155518600

IUPACN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIInChI=1S/C24H23N5O2/c1-15-5-7-17(8-6-15)23(30)26-13-14-27-24(31)18-11-9-16(10-12-18)19-3-2-4-20-21(19)22(25)29-28-20/h2-12H,13-14H2,1H3,(H,26,30)(H,27,31)(H3,25,28,29)
InChIKeyNUMDANVMMRMHHS-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.28
Rot. Bonds6

About N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide

N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide (PubChem CID 155518600) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide
PubChem CID155518600
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIInChI=1S/C24H23N5O2/c1-15-5-7-17(8-6-15)23(30)26-13-14-27-24(31)18-11-9-16(10-12-18)19-3-2-4-20-21(19)22(25)29-28-20/h2-12H,13-14H2,1H3,(H,26,30)(H,27,31)(H3,25,28,29)
InChIKeyNUMDANVMMRMHHS-UHFFFAOYSA-N
XLogP3.28
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide (CID 155518600) is N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1.
What is the InChIKey of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is NUMDANVMMRMHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15-5-7-17(8-6-15)23(30)26-13-14-27-24(31)18-11-9-16(10-12-18)19-3-2-4-20-21(19)22(25)29-28-20/h2-12H,13-14H2,1H3,(H,26,30)(H,27,31)(H3,25,28,29).
What are the key properties of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide?
N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 413.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 155518600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).