3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole

C44H31ClN4 — CID 25223544

IUPAC3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(-c3ccccc3)[nH]c3ccccc23)c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C44H31ClN4/c45-32-26-24-31(25-27-32)42-36(28-49(48-42)33-18-8-3-9-19-33)39(40-34-20-10-12-22-37(34)46-43(40)29-14-4-1-5-15-29)41-35-21-11-13-23-38(35)47-44(41)30-16-6-2-7-17-30/h1-28,39,46-47H
InChIKeyYPKIAYXORUGWOQ-UHFFFAOYSA-N
MW651.21 g/mol
LogP11.67
Rot. Bonds7

About 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole

3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole (PubChem CID 25223544) has the molecular formula C44H31ClN4 and a molecular weight of 651.21 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
PubChem CID25223544
Molecular FormulaC44H31ClN4
Molecular Weight651.21 g/mol
Exact Mass650.22
IUPAC Name3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(-c3ccccc3)[nH]c3ccccc23)c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C44H31ClN4/c45-32-26-24-31(25-27-32)42-36(28-49(48-42)33-18-8-3-9-19-33)39(40-34-20-10-12-22-37(34)46-43(40)29-14-4-1-5-15-29)41-35-21-11-13-23-38(35)47-44(41)30-16-6-2-7-17-30/h1-28,39,46-47H
InChIKeyYPKIAYXORUGWOQ-UHFFFAOYSA-N
XLogP11.67
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole (CID 25223544) is 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole is Clc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(-c3ccccc3)[nH]c3ccccc23)c2c(-c3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole?
The InChIKey is YPKIAYXORUGWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31ClN4/c45-32-26-24-31(25-27-32)42-36(28-49(48-42)33-18-8-3-9-19-33)39(40-34-20-10-12-22-37(34)46-43(40)29-14-4-1-5-15-29)41-35-21-11-13-23-38(35)47-44(41)30-16-6-2-7-17-30/h1-28,39,46-47H.
What are the key properties of 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole?
3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole has a molecular weight of 651.21 g/mol, XLogP of 11.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole is sourced from PubChem (CID 25223544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).