2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile

C21H18BrN3O4 — CID 11753788

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2CO)cc(Br)c1OC
InChIInChI=1S/C21H18BrN3O4/c1-27-17-8-11(7-15(22)20(17)28-2)18-13-3-4-16-12(5-6-25(16)10-26)19(13)29-21(24)14(18)9-23/h3-8,18,26H,10,24H2,1-2H3
InChIKeyBNVXPQZDGJVZBC-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.59
Rot. Bonds4

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile (PubChem CID 11753788) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile
PubChem CID11753788
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2CO)cc(Br)c1OC
InChIInChI=1S/C21H18BrN3O4/c1-27-17-8-11(7-15(22)20(17)28-2)18-13-3-4-16-12(5-6-25(16)10-26)19(13)29-21(24)14(18)9-23/h3-8,18,26H,10,24H2,1-2H3
InChIKeyBNVXPQZDGJVZBC-UHFFFAOYSA-N
XLogP3.59
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile (CID 11753788) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2CO)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is BNVXPQZDGJVZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-27-17-8-11(7-15(22)20(17)28-2)18-13-3-4-16-12(5-6-25(16)10-26)19(13)29-21(24)14(18)9-23/h3-8,18,26H,10,24H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 456.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(hydroxymethyl)-4H-pyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 11753788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).