1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione

C29H31N3O3 — CID 70591028

IUPAC1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione
SMILESO=C1C(=O)N(OCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H31N3O3/c33-28-25-15-7-8-16-26(25)32(29(28)34)35-22-10-9-17-30-18-20-31(21-19-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2
InChIKeyMHLXYKHIDFKUKV-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.33
Rot. Bonds9

About 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione

1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione (PubChem CID 70591028) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione.

Molecular Properties

Compound Name1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione
PubChem CID70591028
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione
SMILESO=C1C(=O)N(OCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H31N3O3/c33-28-25-15-7-8-16-26(25)32(29(28)34)35-22-10-9-17-30-18-20-31(21-19-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2
InChIKeyMHLXYKHIDFKUKV-UHFFFAOYSA-N
XLogP4.33
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride
CID 88731844
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
1-benzhydryl-4-octylpiperazine
CID 12006583
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
CID 20502539
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
1-benzhydryl-4-[4-(pyridin-2-ylmethoxy)butyl]piperazine
CID 139685668
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione?
The IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione (CID 70591028) is 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione.
What is the SMILES notation for 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione?
The canonical SMILES for 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione is O=C1C(=O)N(OCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione?
The InChIKey is MHLXYKHIDFKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-28-25-15-7-8-16-26(25)32(29(28)34)35-22-10-9-17-30-18-20-31(21-19-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,9-10,17-22H2.
What are the key properties of 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione?
1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione has a molecular weight of 469.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione is sourced from PubChem (CID 70591028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).