4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile

C21H20BrN3O3 — CID 91313764

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3c2CCN3C)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C21H20BrN3O3/c1-25-7-6-12-16(25)5-4-13-18(14(10-23)21(24)28-19(12)13)11-8-15(22)20(27-3)17(9-11)26-2/h4-5,8-9,14,18,24H,6-7H2,1-3H3/b24-21-
InChIKeyRPQSYQPOLNKVFZ-FLFQWRMESA-N
MW442.31 g/mol
LogP4.10
Rot. Bonds3

About 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile

4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile (PubChem CID 91313764) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile
PubChem CID91313764
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3c2CCN3C)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C21H20BrN3O3/c1-25-7-6-12-16(25)5-4-13-18(14(10-23)21(24)28-19(12)13)11-8-15(22)20(27-3)17(9-11)26-2/h4-5,8-9,14,18,24H,6-7H2,1-3H3/b24-21-
InChIKeyRPQSYQPOLNKVFZ-FLFQWRMESA-N
XLogP4.10
TPSA78.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile (CID 91313764) is 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile is [H]/N=C1\Oc2c(ccc3c2CCN3C)C(c2cc(Br)c(OC)c(OC)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is RPQSYQPOLNKVFZ-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-25-7-6-12-16(25)5-4-13-18(14(10-23)21(24)28-19(12)13)11-8-15(22)20(27-3)17(9-11)26-2/h4-5,8-9,14,18,24H,6-7H2,1-3H3/b24-21-.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 442.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 91313764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).