2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile

C22H21N3O4 — CID 10363037

IUPAC2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2C)cc(OC)c1OC
InChIInChI=1S/C22H21N3O4/c1-25-8-7-13-16(25)6-5-14-19(15(11-23)22(24)29-20(13)14)12-9-17(26-2)21(28-4)18(10-12)27-3/h5-10,19H,24H2,1-4H3
InChIKeyRDCFTPNPKAMYTM-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.42
Rot. Bonds4

About 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile

2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile (PubChem CID 10363037) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile
PubChem CID10363037
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2C)cc(OC)c1OC
InChIInChI=1S/C22H21N3O4/c1-25-8-7-13-16(25)6-5-14-19(15(11-23)22(24)29-20(13)14)12-9-17(26-2)21(28-4)18(10-12)27-3/h5-10,19H,24H2,1-4H3
InChIKeyRDCFTPNPKAMYTM-UHFFFAOYSA-N
XLogP3.42
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile (CID 10363037) is 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2C)cc(OC)c1OC.
What is the InChIKey of 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is RDCFTPNPKAMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-25-8-7-13-16(25)6-5-14-19(15(11-23)22(24)29-20(13)14)12-9-17(26-2)21(28-4)18(10-12)27-3/h5-10,19H,24H2,1-4H3.
What are the key properties of 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile?
2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 10363037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).