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

C27H26N4 — CID 139991042

IUPAC2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole
SMILESc1ccc(-c2c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H26N4/c1-2-7-20(8-3-1)27-22-9-4-5-10-24(22)29-25(27)19-30-15-17-31(18-16-30)26-12-6-11-23-21(26)13-14-28-23/h1-14,28-29H,15-19H2
InChIKeySNUHXMAJQTVRDC-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.64
Rot. Bonds4

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

2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole (PubChem CID 139991042) has the molecular formula C27H26N4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole.

Molecular Properties

Compound Name2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole
PubChem CID139991042
Molecular FormulaC27H26N4
Molecular Weight406.53 g/mol
Exact Mass406.22
IUPAC Name2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole
SMILESc1ccc(-c2c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H26N4/c1-2-7-20(8-3-1)27-22-9-4-5-10-24(22)29-25(27)19-30-15-17-31(18-16-30)26-12-6-11-23-21(26)13-14-28-23/h1-14,28-29H,15-19H2
InChIKeySNUHXMAJQTVRDC-UHFFFAOYSA-N
XLogP5.64
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole?
The IUPAC name of 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole (CID 139991042) is 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole.
What is the SMILES notation for 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole?
The canonical SMILES for 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole is c1ccc(-c2c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole?
The InChIKey is SNUHXMAJQTVRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4/c1-2-7-20(8-3-1)27-22-9-4-5-10-24(22)29-25(27)19-30-15-17-31(18-16-30)26-12-6-11-23-21(26)13-14-28-23/h1-14,28-29H,15-19H2.
What are the key properties of 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole?
2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole has a molecular weight of 406.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3-phenyl-1H-indole is sourced from PubChem (CID 139991042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).