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

C21H19N3O4 — CID 10156424

IUPAC2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(OC)c1OC
InChIInChI=1S/C21H19N3O4/c1-25-15-8-12(9-16(26-2)20(15)27-3)17-13-5-4-11-6-7-24-18(11)19(13)28-21(23)14(17)10-22/h4-9,17,24H,23H2,1-3H3
InChIKeyCOTBKSMMGHHTBB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.41
Rot. Bonds4

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

2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile (PubChem CID 10156424) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
PubChem CID10156424
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(OC)c1OC
InChIInChI=1S/C21H19N3O4/c1-25-15-8-12(9-16(26-2)20(15)27-3)17-13-5-4-11-6-7-24-18(11)19(13)28-21(23)14(17)10-22/h4-9,17,24H,23H2,1-3H3
InChIKeyCOTBKSMMGHHTBB-UHFFFAOYSA-N
XLogP3.41
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile (CID 10156424) is 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(OC)c1OC.
What is the InChIKey of 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
The InChIKey is COTBKSMMGHHTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-25-15-8-12(9-16(26-2)20(15)27-3)17-13-5-4-11-6-7-24-18(11)19(13)28-21(23)14(17)10-22/h4-9,17,24H,23H2,1-3H3.
What are the key properties of 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile?
2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile has a molecular weight of 377.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4,5-trimethoxyphenyl)-4,9-dihydropyrano[3,2-g]indole-3-carbonitrile is sourced from PubChem (CID 10156424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).