5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol

C21H24N4O5 — CID 91899461

IUPAC5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol
SMILESCc1c(COc2ccc([N+](=O)[O-])cc2)c2c(O)c(/N=C/CCCN)cc(O)c2n1C
InChIInChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,10-11,26-27H,3-4,9,12,22H2,1-2H3/b23-10+
InChIKeyXMBGHIKWEIYDAZ-AUEPDCJTSA-N
MW412.45 g/mol
LogP3.83
Rot. Bonds8

About 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol

5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol (PubChem CID 91899461) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol.

Molecular Properties

Compound Name5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol
PubChem CID91899461
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol
SMILESCc1c(COc2ccc([N+](=O)[O-])cc2)c2c(O)c(/N=C/CCCN)cc(O)c2n1C
InChIInChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,10-11,26-27H,3-4,9,12,22H2,1-2H3/b23-10+
InChIKeyXMBGHIKWEIYDAZ-AUEPDCJTSA-N
XLogP3.83
TPSA136.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol?
The IUPAC name of 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol (CID 91899461) is 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol.
What is the SMILES notation for 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol?
The canonical SMILES for 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol is Cc1c(COc2ccc([N+](=O)[O-])cc2)c2c(O)c(/N=C/CCCN)cc(O)c2n1C.
What is the InChIKey of 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol?
The InChIKey is XMBGHIKWEIYDAZ-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,10-11,26-27H,3-4,9,12,22H2,1-2H3/b23-10+.
What are the key properties of 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol?
5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol has a molecular weight of 412.45 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutylideneamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-diol is sourced from PubChem (CID 91899461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).