N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide

C39H35N3O3 — CID 170249240

IUPACN-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide
SMILESCCCCOc1ccc2c(c1)c(N(C=O)C(=O)c1ccccc1C)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H35N3O3/c1-3-4-26-45-33-24-25-36-35(27-33)37(41(28-43)38(44)34-23-15-14-16-29(34)2)40-42(36)39(30-17-8-5-9-18-30,31-19-10-6-11-20-31)32-21-12-7-13-22-32/h5-25,27-28H,3-4,26H2,1-2H3
InChIKeyPVXAOCJSOGPLFS-UHFFFAOYSA-N
MW593.73 g/mol
LogP8.17
Rot. Bonds11

About N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide

N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide (PubChem CID 170249240) has the molecular formula C39H35N3O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide.

Molecular Properties

Compound NameN-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide
PubChem CID170249240
Molecular FormulaC39H35N3O3
Molecular Weight593.73 g/mol
Exact Mass593.27
IUPAC NameN-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide
SMILESCCCCOc1ccc2c(c1)c(N(C=O)C(=O)c1ccccc1C)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H35N3O3/c1-3-4-26-45-33-24-25-36-35(27-33)37(41(28-43)38(44)34-23-15-14-16-29(34)2)40-42(36)39(30-17-8-5-9-18-30,31-19-10-6-11-20-31)32-21-12-7-13-22-32/h5-25,27-28H,3-4,26H2,1-2H3
InChIKeyPVXAOCJSOGPLFS-UHFFFAOYSA-N
XLogP8.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide?
The IUPAC name of N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide (CID 170249240) is N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide.
What is the SMILES notation for N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide?
The canonical SMILES for N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide is CCCCOc1ccc2c(c1)c(N(C=O)C(=O)c1ccccc1C)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide?
The InChIKey is PVXAOCJSOGPLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O3/c1-3-4-26-45-33-24-25-36-35(27-33)37(41(28-43)38(44)34-23-15-14-16-29(34)2)40-42(36)39(30-17-8-5-9-18-30,31-19-10-6-11-20-31)32-21-12-7-13-22-32/h5-25,27-28H,3-4,26H2,1-2H3.
What are the key properties of N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide?
N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide has a molecular weight of 593.73 g/mol, XLogP of 8.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butoxy-1-tritylindazol-3-yl)-N-formyl-2-methylbenzamide is sourced from PubChem (CID 170249240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).