(4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C22H20N2O3 — CID 8894187

IUPAC(4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3
InChIInChI=1S/C22H20N2O3/c1-13-3-6-18-16(9-13)17-11-15(5-7-19(17)24-18)22(25)27-20-8-4-14(12-23)10-21(20)26-2/h4-5,7-8,10-11,13,24H,3,6,9H2,1-2H3/t13-/m1/s1
InChIKeyKHEVBCCBMZKPCW-CYBMUJFWSA-N
MW360.41 g/mol
LogP4.39
Rot. Bonds3

About (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

(4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 8894187) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID8894187
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3
InChIInChI=1S/C22H20N2O3/c1-13-3-6-18-16(9-13)17-11-15(5-7-19(17)24-18)22(25)27-20-8-4-14(12-23)10-21(20)26-2/h4-5,7-8,10-11,13,24H,3,6,9H2,1-2H3/t13-/m1/s1
InChIKeyKHEVBCCBMZKPCW-CYBMUJFWSA-N
XLogP4.39
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate 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 (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 8894187) is (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is COc1cc(C#N)ccc1OC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3.
What is the InChIKey of (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is KHEVBCCBMZKPCW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-3-6-18-16(9-13)17-11-15(5-7-19(17)24-18)22(25)27-20-8-4-14(12-23)10-21(20)26-2/h4-5,7-8,10-11,13,24H,3,6,9H2,1-2H3/t13-/m1/s1.
What are the key properties of (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
(4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 8894187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).