1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride

C29H33Cl2N3O2 — CID 20502539

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C29H31N3O2.2ClH/c1-22-13-14-26-25(21-22)28(33)29(34)32(26)16-8-15-30-17-19-31(20-18-30)27(23-9-4-2-5-10-23)24-11-6-3-7-12-24;;/h2-7,9-14,21,27H,8,15-20H2,1H3;2*1H
InChIKeyFEWVGVMJAANHQK-UHFFFAOYSA-N
MW526.51 g/mol
LogP5.17
Rot. Bonds7

About 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride (PubChem CID 20502539) has the molecular formula C29H33Cl2N3O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
PubChem CID20502539
Molecular FormulaC29H33Cl2N3O2
Molecular Weight526.51 g/mol
Exact Mass525.19
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C29H31N3O2.2ClH/c1-22-13-14-26-25(21-22)28(33)29(34)32(26)16-8-15-30-17-19-31(20-18-30)27(23-9-4-2-5-10-23)24-11-6-3-7-12-24;;/h2-7,9-14,21,27H,8,15-20H2,1H3;2*1H
InChIKeyFEWVGVMJAANHQK-UHFFFAOYSA-N
XLogP5.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride with MolForge

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Related Compounds

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide
CID 56607209
(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride
CID 88731844
1-(3-aminopropyl)-5-methylindole-2,3-dione
CID 84622797
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
1-benzhydryl-4-butylpiperazine
CID 13416419
1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione
CID 70591028
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one
CID 20506317
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947
1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174418800

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride (CID 20502539) is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride is Cc1ccc2c(c1)C(=O)C(=O)N2CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride?
The InChIKey is FEWVGVMJAANHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2.2ClH/c1-22-13-14-26-25(21-22)28(33)29(34)32(26)16-8-15-30-17-19-31(20-18-30)27(23-9-4-2-5-10-23)24-11-6-3-7-12-24;;/h2-7,9-14,21,27H,8,15-20H2,1H3;2*1H.
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride?
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride has a molecular weight of 526.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride is sourced from PubChem (CID 20502539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).