1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide

C30H24N6O4 — CID 1048805

IUPAC1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
SMILESC=CCn1c(O)c(/N=N/C(=O)c2ccc(C(=O)/N=N/c3c(O)n(CC=C)c4ccccc34)cc2)c2ccccc21
InChIInChI=1S/C30H24N6O4/c1-3-17-35-23-11-7-5-9-21(23)25(29(35)39)31-33-27(37)19-13-15-20(16-14-19)28(38)34-32-26-22-10-6-8-12-24(22)36(18-4-2)30(26)40/h3-16,39-40H,1-2,17-18H2/b33-31+,34-32+
InChIKeyQJCITEWKNDVWFF-FMWAKIAMSA-N
MW532.56 g/mol
LogP7.23
Rot. Bonds8

About 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide

1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide (PubChem CID 1048805) has the molecular formula C30H24N6O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
PubChem CID1048805
Molecular FormulaC30H24N6O4
Molecular Weight532.56 g/mol
Exact Mass532.19
IUPAC Name1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
SMILESC=CCn1c(O)c(/N=N/C(=O)c2ccc(C(=O)/N=N/c3c(O)n(CC=C)c4ccccc34)cc2)c2ccccc21
InChIInChI=1S/C30H24N6O4/c1-3-17-35-23-11-7-5-9-21(23)25(29(35)39)31-33-27(37)19-13-15-20(16-14-19)28(38)34-32-26-22-10-6-8-12-24(22)36(18-4-2)30(26)40/h3-16,39-40H,1-2,17-18H2/b33-31+,34-32+
InChIKeyQJCITEWKNDVWFF-FMWAKIAMSA-N
XLogP7.23
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide (CID 1048805) is 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide is C=CCn1c(O)c(/N=N/C(=O)c2ccc(C(=O)/N=N/c3c(O)n(CC=C)c4ccccc34)cc2)c2ccccc21.
What is the InChIKey of 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide?
The InChIKey is QJCITEWKNDVWFF-FMWAKIAMSA-N. The full InChI is InChI=1S/C30H24N6O4/c1-3-17-35-23-11-7-5-9-21(23)25(29(35)39)31-33-27(37)19-13-15-20(16-14-19)28(38)34-32-26-22-10-6-8-12-24(22)36(18-4-2)30(26)40/h3-16,39-40H,1-2,17-18H2/b33-31+,34-32+.
What are the key properties of 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide has a molecular weight of 532.56 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide is sourced from PubChem (CID 1048805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).