N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide

C28H20N6O2 — CID 136657486

IUPACN-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide
SMILESO=C(c1cccc(NC(=O)c2cccc3[nH]ccc23)c1)c1ccc2c(C=Nn3cccc3)[nH]nc2c1
InChIInChI=1S/C28H20N6O2/c35-27(19-9-10-23-25(16-19)32-33-26(23)17-30-34-13-1-2-14-34)18-5-3-6-20(15-18)31-28(36)22-7-4-8-24-21(22)11-12-29-24/h1-17,29H,(H,31,36)(H,32,33)
InChIKeyKTFBGFXVRHDPDY-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.21
Rot. Bonds6

About N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide

N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide (PubChem CID 136657486) has the molecular formula C28H20N6O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide
PubChem CID136657486
Molecular FormulaC28H20N6O2
Molecular Weight472.51 g/mol
Exact Mass472.16
IUPAC NameN-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide
SMILESO=C(c1cccc(NC(=O)c2cccc3[nH]ccc23)c1)c1ccc2c(C=Nn3cccc3)[nH]nc2c1
InChIInChI=1S/C28H20N6O2/c35-27(19-9-10-23-25(16-19)32-33-26(23)17-30-34-13-1-2-14-34)18-5-3-6-20(15-18)31-28(36)22-7-4-8-24-21(22)11-12-29-24/h1-17,29H,(H,31,36)(H,32,33)
InChIKeyKTFBGFXVRHDPDY-UHFFFAOYSA-N
XLogP5.21
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide 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-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide?
The IUPAC name of N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide (CID 136657486) is N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide.
What is the SMILES notation for N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide?
The canonical SMILES for N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide is O=C(c1cccc(NC(=O)c2cccc3[nH]ccc23)c1)c1ccc2c(C=Nn3cccc3)[nH]nc2c1.
What is the InChIKey of N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide?
The InChIKey is KTFBGFXVRHDPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O2/c35-27(19-9-10-23-25(16-19)32-33-26(23)17-30-34-13-1-2-14-34)18-5-3-6-20(15-18)31-28(36)22-7-4-8-24-21(22)11-12-29-24/h1-17,29H,(H,31,36)(H,32,33).
What are the key properties of N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide?
N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(pyrrol-1-yliminomethyl)-2H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide is sourced from PubChem (CID 136657486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).