2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile

C20H17N3O2 — CID 10019595

IUPAC2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2C)c1
InChIInChI=1S/C20H17N3O2/c1-23-9-8-14-17(23)7-6-15-18(12-4-3-5-13(10-12)24-2)16(11-21)20(22)25-19(14)15/h3-10,18H,22H2,1-2H3
InChIKeyYQVNYAXUEJHBIW-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.41
Rot. Bonds2

About 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile

2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile (PubChem CID 10019595) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile
PubChem CID10019595
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2C)c1
InChIInChI=1S/C20H17N3O2/c1-23-9-8-14-17(23)7-6-15-18(12-4-3-5-13(10-12)24-2)16(11-21)20(22)25-19(14)15/h3-10,18H,22H2,1-2H3
InChIKeyYQVNYAXUEJHBIW-UHFFFAOYSA-N
XLogP3.41
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile (CID 10019595) is 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2C)c1.
What is the InChIKey of 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is YQVNYAXUEJHBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-23-9-8-14-17(23)7-6-15-18(12-4-3-5-13(10-12)24-2)16(11-21)20(22)25-19(14)15/h3-10,18H,22H2,1-2H3.
What are the key properties of 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile?
2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 10019595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).