N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine

C26H21ClN4 — CID 146433353

IUPACN-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine
SMILESC=Nc1cc(Cl)c(-c2cccn2-c2cccc(C)c2)cc1Cc1ccc2cn[nH]c2c1
InChIInChI=1S/C26H21ClN4/c1-17-5-3-6-21(11-17)31-10-4-7-26(31)22-14-20(24(28-2)15-23(22)27)12-18-8-9-19-16-29-30-25(19)13-18/h3-11,13-16H,2,12H2,1H3,(H,29,30)
InChIKeyUEMQVYUMMLDGKD-UHFFFAOYSA-N
MW424.94 g/mol
LogP6.91
Rot. Bonds5

About N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine

N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine (PubChem CID 146433353) has the molecular formula C26H21ClN4 and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine.

Molecular Properties

Compound NameN-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine
PubChem CID146433353
Molecular FormulaC26H21ClN4
Molecular Weight424.94 g/mol
Exact Mass424.15
IUPAC NameN-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine
SMILESC=Nc1cc(Cl)c(-c2cccn2-c2cccc(C)c2)cc1Cc1ccc2cn[nH]c2c1
InChIInChI=1S/C26H21ClN4/c1-17-5-3-6-21(11-17)31-10-4-7-26(31)22-14-20(24(28-2)15-23(22)27)12-18-8-9-19-16-29-30-25(19)13-18/h3-11,13-16H,2,12H2,1H3,(H,29,30)
InChIKeyUEMQVYUMMLDGKD-UHFFFAOYSA-N
XLogP6.91
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.94
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine?
The IUPAC name of N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine (CID 146433353) is N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine.
What is the SMILES notation for N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine?
The canonical SMILES for N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine is C=Nc1cc(Cl)c(-c2cccn2-c2cccc(C)c2)cc1Cc1ccc2cn[nH]c2c1.
What is the InChIKey of N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine?
The InChIKey is UEMQVYUMMLDGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4/c1-17-5-3-6-21(11-17)31-10-4-7-26(31)22-14-20(24(28-2)15-23(22)27)12-18-8-9-19-16-29-30-25(19)13-18/h3-11,13-16H,2,12H2,1H3,(H,29,30).
What are the key properties of N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine?
N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine has a molecular weight of 424.94 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1H-indazol-6-ylmethyl)-4-[1-(3-methylphenyl)pyrrol-2-yl]phenyl]methanimine is sourced from PubChem (CID 146433353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).