4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile

C23H20BrN3O4 — CID 91364777

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3c2ccn3CC2CO2)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C23H20BrN3O4/c1-28-19-8-12(7-17(24)22(19)29-2)20-15-3-4-18-14(5-6-27(18)10-13-11-30-13)21(15)31-23(26)16(20)9-25/h3-8,13,16,20,26H,10-11H2,1-2H3/b26-23-
InChIKeyDFZAUFAMQOAFKO-RWEWTDSWSA-N
MW482.33 g/mol
LogP4.46
Rot. Bonds5

About 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile

4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile (PubChem CID 91364777) has the molecular formula C23H20BrN3O4 and a molecular weight of 482.33 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile
PubChem CID91364777
Molecular FormulaC23H20BrN3O4
Molecular Weight482.33 g/mol
Exact Mass481.06
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3c2ccn3CC2CO2)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C23H20BrN3O4/c1-28-19-8-12(7-17(24)22(19)29-2)20-15-3-4-18-14(5-6-27(18)10-13-11-30-13)21(15)31-23(26)16(20)9-25/h3-8,13,16,20,26H,10-11H2,1-2H3/b26-23-
InChIKeyDFZAUFAMQOAFKO-RWEWTDSWSA-N
XLogP4.46
TPSA92.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile (CID 91364777) is 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile is [H]/N=C1\Oc2c(ccc3c2ccn3CC2CO2)C(c2cc(Br)c(OC)c(OC)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is DFZAUFAMQOAFKO-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H20BrN3O4/c1-28-19-8-12(7-17(24)22(19)29-2)20-15-3-4-18-14(5-6-27(18)10-13-11-30-13)21(15)31-23(26)16(20)9-25/h3-8,13,16,20,26H,10-11H2,1-2H3/b26-23-.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 482.33 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 91364777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).