3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

C29H25ClN4 — CID 54752182

IUPAC3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C29H25ClN4/c1-17-25(21-13-7-9-15-23(21)31-17)28(26-18(2)32-24-16-10-8-14-22(24)26)27-19(3)33-34(29(27)30)20-11-5-4-6-12-20/h4-16,28,31-32H,1-3H3
InChIKeyPDVHXNGPKYDXCB-UHFFFAOYSA-N
MW465.00 g/mol
LogP7.59
Rot. Bonds4

About 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (PubChem CID 54752182) has the molecular formula C29H25ClN4 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
PubChem CID54752182
Molecular FormulaC29H25ClN4
Molecular Weight465.00 g/mol
Exact Mass464.18
IUPAC Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C29H25ClN4/c1-17-25(21-13-7-9-15-23(21)31-17)28(26-18(2)32-24-16-10-8-14-22(24)26)27-19(3)33-34(29(27)30)20-11-5-4-6-12-20/h4-16,28,31-32H,1-3H3
InChIKeyPDVHXNGPKYDXCB-UHFFFAOYSA-N
XLogP7.59
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (CID 54752182) is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is Cc1nn(-c2ccccc2)c(Cl)c1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The InChIKey is PDVHXNGPKYDXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4/c1-17-25(21-13-7-9-15-23(21)31-17)28(26-18(2)32-24-16-10-8-14-22(24)26)27-19(3)33-34(29(27)30)20-11-5-4-6-12-20/h4-16,28,31-32H,1-3H3.
What are the key properties of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole has a molecular weight of 465.00 g/mol, XLogP of 7.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 54752182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).