4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine

C45H49F2N7O6 — CID 91024968

IUPAC4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine
SMILESCOc1cc(N)c2cc[nH]c2c1.COc1cc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c2c1.Cc1cc(F)cc([N+](=O)[O-])c1C.Cc1cc(F)cc([N+](=O)[O-])c1C
InChIInChI=1S/C20H23N3O.C9H10N2O.2C8H8FNO2/c1-24-17-13-19-18(7-8-21-19)20(14-17)23-11-9-22(10-12-23)15-16-5-3-2-4-6-16;1-12-6-4-8(10)7-2-3-11-9(7)5-6;2*1-5-3-7(9)4-8(6(5)2)10(11)12/h2-8,13-14,21H,9-12,15H2,1H3;2-5,11H,10H2,1H3;2*3-4H,1-2H3
InChIKeyASNZGAJTZNQHCT-UHFFFAOYSA-N
MW821.93 g/mol
LogP9.96
Rot. Bonds7

About 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine

4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine (PubChem CID 91024968) has the molecular formula C45H49F2N7O6 and a molecular weight of 821.93 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine
PubChem CID91024968
Molecular FormulaC45H49F2N7O6
Molecular Weight821.93 g/mol
Exact Mass821.37
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine
SMILESCOc1cc(N)c2cc[nH]c2c1.COc1cc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c2c1.Cc1cc(F)cc([N+](=O)[O-])c1C.Cc1cc(F)cc([N+](=O)[O-])c1C
InChIInChI=1S/C20H23N3O.C9H10N2O.2C8H8FNO2/c1-24-17-13-19-18(7-8-21-19)20(14-17)23-11-9-22(10-12-23)15-16-5-3-2-4-6-16;1-12-6-4-8(10)7-2-3-11-9(7)5-6;2*1-5-3-7(9)4-8(6(5)2)10(11)12/h2-8,13-14,21H,9-12,15H2,1H3;2-5,11H,10H2,1H3;2*3-4H,1-2H3
InChIKeyASNZGAJTZNQHCT-UHFFFAOYSA-N
XLogP9.96
TPSA168.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.93
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine (CID 91024968) is 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine is COc1cc(N)c2cc[nH]c2c1.COc1cc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c2c1.Cc1cc(F)cc([N+](=O)[O-])c1C.Cc1cc(F)cc([N+](=O)[O-])c1C.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine?
The InChIKey is ASNZGAJTZNQHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.C9H10N2O.2C8H8FNO2/c1-24-17-13-19-18(7-8-21-19)20(14-17)23-11-9-22(10-12-23)15-16-5-3-2-4-6-16;1-12-6-4-8(10)7-2-3-11-9(7)5-6;2*1-5-3-7(9)4-8(6(5)2)10(11)12/h2-8,13-14,21H,9-12,15H2,1H3;2-5,11H,10H2,1H3;2*3-4H,1-2H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine?
4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine has a molecular weight of 821.93 g/mol, XLogP of 9.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine is sourced from PubChem (CID 91024968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).