2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole

C28H31N3O — CID 10477510

IUPAC2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole
SMILESc1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O/c1-3-9-23(10-4-1)28(24-11-5-2-6-12-24)32-20-19-30-15-17-31(18-16-30)22-26-21-25-13-7-8-14-27(25)29-26/h1-14,21,28-29H,15-20,22H2
InChIKeyRFFULCJLCNPMMP-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.09
Rot. Bonds8

About 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole

2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole (PubChem CID 10477510) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole
PubChem CID10477510
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole
SMILESc1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O/c1-3-9-23(10-4-1)28(24-11-5-2-6-12-24)32-20-19-30-15-17-31(18-16-30)22-26-21-25-13-7-8-14-27(25)29-26/h1-14,21,28-29H,15-20,22H2
InChIKeyRFFULCJLCNPMMP-UHFFFAOYSA-N
XLogP5.09
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole (CID 10477510) is 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole is c1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole?
The InChIKey is RFFULCJLCNPMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-3-9-23(10-4-1)28(24-11-5-2-6-12-24)32-20-19-30-15-17-31(18-16-30)22-26-21-25-13-7-8-14-27(25)29-26/h1-14,21,28-29H,15-20,22H2.
What are the key properties of 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole?
2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole has a molecular weight of 425.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 10477510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).