8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one

C27H36N4O — CID 24754332

IUPAC8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one
SMILESCCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIInChI=1S/C27H36N4O/c1-2-12-30(16-13-29-14-17-31(18-15-29)22-6-4-3-5-7-22)23-10-8-21-9-11-26-25(24(21)19-23)20-27(32)28-26/h3-7,9,11,23H,2,8,10,12-20H2,1H3,(H,28,32)
InChIKeyPJWMINWCBXFJAI-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.57
Rot. Bonds7

About 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one

8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one (PubChem CID 24754332) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one.

Molecular Properties

Compound Name8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one
PubChem CID24754332
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one
SMILESCCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIInChI=1S/C27H36N4O/c1-2-12-30(16-13-29-14-17-31(18-15-29)22-6-4-3-5-7-22)23-10-8-21-9-11-26-25(24(21)19-23)20-27(32)28-26/h3-7,9,11,23H,2,8,10,12-20H2,1H3,(H,28,32)
InChIKeyPJWMINWCBXFJAI-UHFFFAOYSA-N
XLogP3.57
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one?
The IUPAC name of 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one (CID 24754332) is 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one.
What is the SMILES notation for 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one?
The canonical SMILES for 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one is CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc3c(c2C1)CC(=O)N3.
What is the InChIKey of 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one?
The InChIKey is PJWMINWCBXFJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c1-2-12-30(16-13-29-14-17-31(18-15-29)22-6-4-3-5-7-22)23-10-8-21-9-11-26-25(24(21)19-23)20-27(32)28-26/h3-7,9,11,23H,2,8,10,12-20H2,1H3,(H,28,32).
What are the key properties of 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one?
8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one has a molecular weight of 432.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-phenylpiperazin-1-yl)ethyl-propylamino]-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one is sourced from PubChem (CID 24754332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).