2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile

C21H18BrN3O3 — CID 22136807

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccn(C)c32)cc(Br)c1OC
InChIInChI=1S/C21H18BrN3O3/c1-25-7-6-11-4-5-13-17(14(10-23)21(24)28-19(13)18(11)25)12-8-15(22)20(27-3)16(9-12)26-2/h4-9,17H,24H2,1-3H3
InChIKeySNKICQQKZKOWSH-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.18
Rot. Bonds3

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile (PubChem CID 22136807) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile
PubChem CID22136807
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccn(C)c32)cc(Br)c1OC
InChIInChI=1S/C21H18BrN3O3/c1-25-7-6-11-4-5-13-17(14(10-23)21(24)28-19(13)18(11)25)12-8-15(22)20(27-3)16(9-12)26-2/h4-9,17H,24H2,1-3H3
InChIKeySNKICQQKZKOWSH-UHFFFAOYSA-N
XLogP4.18
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile (CID 22136807) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccn(C)c32)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile?
The InChIKey is SNKICQQKZKOWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-25-7-6-11-4-5-13-17(14(10-23)21(24)28-19(13)18(11)25)12-8-15(22)20(27-3)16(9-12)26-2/h4-9,17H,24H2,1-3H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile has a molecular weight of 440.30 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-g]indole-3-carbonitrile is sourced from PubChem (CID 22136807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).