1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol

C27H35N3O — CID 4525016

IUPAC1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(O)CN2CCN(Cc3ccccc3)CC2)CCCC1
InChIInChI=1S/C27H35N3O/c1-21-11-12-27-25(17-21)24-9-5-6-10-26(24)30(27)20-23(31)19-29-15-13-28(14-16-29)18-22-7-3-2-4-8-22/h2-4,7-8,11-12,17,23,31H,5-6,9-10,13-16,18-20H2,1H3
InChIKeyJIWLKQFUADLPCW-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.01
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol

1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol (PubChem CID 4525016) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
PubChem CID4525016
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(O)CN2CCN(Cc3ccccc3)CC2)CCCC1
InChIInChI=1S/C27H35N3O/c1-21-11-12-27-25(17-21)24-9-5-6-10-26(24)30(27)20-23(31)19-29-15-13-28(14-16-29)18-22-7-3-2-4-8-22/h2-4,7-8,11-12,17,23,31H,5-6,9-10,13-16,18-20H2,1H3
InChIKeyJIWLKQFUADLPCW-UHFFFAOYSA-N
XLogP4.01
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol (CID 4525016) is 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol is Cc1ccc2c(c1)c1c(n2CC(O)CN2CCN(Cc3ccccc3)CC2)CCCC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The InChIKey is JIWLKQFUADLPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-21-11-12-27-25(17-21)24-9-5-6-10-26(24)30(27)20-23(31)19-29-15-13-28(14-16-29)18-22-7-3-2-4-8-22/h2-4,7-8,11-12,17,23,31H,5-6,9-10,13-16,18-20H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol has a molecular weight of 417.60 g/mol, XLogP of 4.01, 6 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-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol is sourced from PubChem (CID 4525016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).