1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole

C34H35N3 — CID 4680797

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
SMILESc1ccc(-c2cc3ccccc3n2CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H35N3/c1-4-13-28(14-5-1)33-27-31-19-10-11-20-32(31)37(33)22-12-21-35-23-25-36(26-24-35)34(29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-11,13-20,27,34H,12,21-26H2
InChIKeyMRPSPSPDANQOPE-UHFFFAOYSA-N
MW485.68 g/mol
LogP7.11
Rot. Bonds8

About 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole (PubChem CID 4680797) has the molecular formula C34H35N3 and a molecular weight of 485.68 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
PubChem CID4680797
Molecular FormulaC34H35N3
Molecular Weight485.68 g/mol
Exact Mass485.28
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
SMILESc1ccc(-c2cc3ccccc3n2CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H35N3/c1-4-13-28(14-5-1)33-27-31-19-10-11-20-32(31)37(33)22-12-21-35-23-25-36(26-24-35)34(29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-11,13-20,27,34H,12,21-26H2
InChIKeyMRPSPSPDANQOPE-UHFFFAOYSA-N
XLogP7.11
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole (CID 4680797) is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole is c1ccc(-c2cc3ccccc3n2CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole?
The InChIKey is MRPSPSPDANQOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3/c1-4-13-28(14-5-1)33-27-31-19-10-11-20-32(31)37(33)22-12-21-35-23-25-36(26-24-35)34(29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-11,13-20,27,34H,12,21-26H2.
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole?
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole has a molecular weight of 485.68 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole is sourced from PubChem (CID 4680797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).