1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol

C38H37N3O — CID 4117492

IUPAC1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
SMILESOC(CN1CCN(Cc2ccccc2)CC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21
InChIInChI=1S/C38H37N3O/c42-33(27-40-24-22-39(23-25-40)26-29-12-4-1-5-13-29)28-41-37(32-17-8-3-9-18-32)36(31-15-6-2-7-16-31)35-21-20-30-14-10-11-19-34(30)38(35)41/h1-21,33,42H,22-28H2
InChIKeyZTFQXYHIJMSPAI-UHFFFAOYSA-N
MW551.73 g/mol
LogP7.31
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol

1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol (PubChem CID 4117492) has the molecular formula C38H37N3O and a molecular weight of 551.73 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
PubChem CID4117492
Molecular FormulaC38H37N3O
Molecular Weight551.73 g/mol
Exact Mass551.29
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
SMILESOC(CN1CCN(Cc2ccccc2)CC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21
InChIInChI=1S/C38H37N3O/c42-33(27-40-24-22-39(23-25-40)26-29-12-4-1-5-13-29)28-41-37(32-17-8-3-9-18-32)36(31-15-6-2-7-16-31)35-21-20-30-14-10-11-19-34(30)38(35)41/h1-21,33,42H,22-28H2
InChIKeyZTFQXYHIJMSPAI-UHFFFAOYSA-N
XLogP7.31
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol (CID 4117492) is 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol is OC(CN1CCN(Cc2ccccc2)CC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol?
The InChIKey is ZTFQXYHIJMSPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O/c42-33(27-40-24-22-39(23-25-40)26-29-12-4-1-5-13-29)28-41-37(32-17-8-3-9-18-32)36(31-15-6-2-7-16-31)35-21-20-30-14-10-11-19-34(30)38(35)41/h1-21,33,42H,22-28H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol has a molecular weight of 551.73 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol is sourced from PubChem (CID 4117492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).