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

C20H17N3O3 — CID 10154710

IUPAC2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)c1
InChIInChI=1S/C20H17N3O3/c1-24-13-7-12(8-14(9-13)25-2)17-15-4-3-11-5-6-23-18(11)19(15)26-20(22)16(17)10-21/h3-9,17,23H,22H2,1-2H3
InChIKeyXDLKELIYVGUKTI-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.40
Rot. Bonds3

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

2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile (PubChem CID 10154710) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
PubChem CID10154710
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)c1
InChIInChI=1S/C20H17N3O3/c1-24-13-7-12(8-14(9-13)25-2)17-15-4-3-11-5-6-23-18(11)19(15)26-20(22)16(17)10-21/h3-9,17,23H,22H2,1-2H3
InChIKeyXDLKELIYVGUKTI-UHFFFAOYSA-N
XLogP3.40
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile (CID 10154710) is 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile is COc1cc(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)c1.
What is the InChIKey of 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The InChIKey is XDLKELIYVGUKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-24-13-7-12(8-14(9-13)25-2)17-15-4-3-11-5-6-23-18(11)19(15)26-20(22)16(17)10-21/h3-9,17,23H,22H2,1-2H3.
What are the key properties of 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile is sourced from PubChem (CID 10154710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).