ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate

C24H25ClN2O3 — CID 178117293

IUPACethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate
SMILESCC.COC(=O)c1ccc2c(-c3cccc(C#N)c3)cn(C3CCOCC3)c2c1Cl
InChIInChI=1S/C22H19ClN2O3.C2H6/c1-27-22(26)18-6-5-17-19(15-4-2-3-14(11-15)12-24)13-25(21(17)20(18)23)16-7-9-28-10-8-16;1-2/h2-6,11,13,16H,7-10H2,1H3;1-2H3
InChIKeyBUNGKJZCLRRPAW-UHFFFAOYSA-N
MW424.93 g/mol
LogP6.00
Rot. Bonds3

About ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate

ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate (PubChem CID 178117293) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate
PubChem CID178117293
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Nameethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate
SMILESCC.COC(=O)c1ccc2c(-c3cccc(C#N)c3)cn(C3CCOCC3)c2c1Cl
InChIInChI=1S/C22H19ClN2O3.C2H6/c1-27-22(26)18-6-5-17-19(15-4-2-3-14(11-15)12-24)13-25(21(17)20(18)23)16-7-9-28-10-8-16;1-2/h2-6,11,13,16H,7-10H2,1H3;1-2H3
InChIKeyBUNGKJZCLRRPAW-UHFFFAOYSA-N
XLogP6.00
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-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 ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate?
The IUPAC name of ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate (CID 178117293) is ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate.
What is the SMILES notation for ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate?
The canonical SMILES for ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate is CC.COC(=O)c1ccc2c(-c3cccc(C#N)c3)cn(C3CCOCC3)c2c1Cl.
What is the InChIKey of ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate?
The InChIKey is BUNGKJZCLRRPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3.C2H6/c1-27-22(26)18-6-5-17-19(15-4-2-3-14(11-15)12-24)13-25(21(17)20(18)23)16-7-9-28-10-8-16;1-2/h2-6,11,13,16H,7-10H2,1H3;1-2H3.
What are the key properties of ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate?
ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate is sourced from PubChem (CID 178117293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).