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

C20H16BrN3O3 — CID 10137258

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(Br)c1OC
InChIInChI=1S/C20H16BrN3O3/c1-25-15-8-11(7-14(21)19(15)26-2)16-12-4-3-10-5-6-24-17(10)18(12)27-20(23)13(16)9-22/h3-8,16,24H,23H2,1-2H3
InChIKeyZTKXVRYVYTZMPP-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.17
Rot. Bonds3

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

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile (PubChem CID 10137258) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
PubChem CID10137258
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(Br)c1OC
InChIInChI=1S/C20H16BrN3O3/c1-25-15-8-11(7-14(21)19(15)26-2)16-12-4-3-10-5-6-24-17(10)18(12)27-20(23)13(16)9-22/h3-8,16,24H,23H2,1-2H3
InChIKeyZTKXVRYVYTZMPP-UHFFFAOYSA-N
XLogP4.17
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile (CID 10137258) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The InChIKey is ZTKXVRYVYTZMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c1-25-15-8-11(7-14(21)19(15)26-2)16-12-4-3-10-5-6-24-17(10)18(12)27-20(23)13(16)9-22/h3-8,16,24H,23H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile has a molecular weight of 426.27 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile is sourced from PubChem (CID 10137258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).