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

C19H14BrN3O3 — CID 10158575

IUPAC2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(Br)c1O
InChIInChI=1S/C19H14BrN3O3/c1-25-14-7-10(6-13(20)17(14)24)15-11-3-2-9-4-5-23-16(9)18(11)26-19(22)12(15)8-21/h2-7,15,23-24H,22H2,1H3
InChIKeyITXNVMBWEBJRCO-UHFFFAOYSA-N
MW412.24 g/mol
LogP3.86
Rot. Bonds2

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

2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile (PubChem CID 10158575) has the molecular formula C19H14BrN3O3 and a molecular weight of 412.24 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
PubChem CID10158575
Molecular FormulaC19H14BrN3O3
Molecular Weight412.24 g/mol
Exact Mass411.02
IUPAC Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(Br)c1O
InChIInChI=1S/C19H14BrN3O3/c1-25-14-7-10(6-13(20)17(14)24)15-11-3-2-9-4-5-23-16(9)18(11)26-19(22)12(15)8-21/h2-7,15,23-24H,22H2,1H3
InChIKeyITXNVMBWEBJRCO-UHFFFAOYSA-N
XLogP3.86
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile (CID 10158575) is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(Br)c1O.
What is the InChIKey of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The InChIKey is ITXNVMBWEBJRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3/c1-25-14-7-10(6-13(20)17(14)24)15-11-3-2-9-4-5-23-16(9)18(11)26-19(22)12(15)8-21/h2-7,15,23-24H,22H2,1H3.
What are the key properties of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile has a molecular weight of 412.24 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile is sourced from PubChem (CID 10158575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).