1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide

C25H20ClN3O3 — CID 154864402

IUPAC1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide
SMILESO=C1NCc2ccc(NC(=O)c3cc4ccccc4n3CCOc3ccccc3Cl)cc21
InChIInChI=1S/C25H20ClN3O3/c26-20-6-2-4-8-23(20)32-12-11-29-21-7-3-1-5-16(21)13-22(29)25(31)28-18-10-9-17-15-27-24(30)19(17)14-18/h1-10,13-14H,11-12,15H2,(H,27,30)(H,28,31)
InChIKeyXHGQECCNJMOTQR-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.87
Rot. Bonds6

About 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide

1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide (PubChem CID 154864402) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide
PubChem CID154864402
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide
SMILESO=C1NCc2ccc(NC(=O)c3cc4ccccc4n3CCOc3ccccc3Cl)cc21
InChIInChI=1S/C25H20ClN3O3/c26-20-6-2-4-8-23(20)32-12-11-29-21-7-3-1-5-16(21)13-22(29)25(31)28-18-10-9-17-15-27-24(30)19(17)14-18/h1-10,13-14H,11-12,15H2,(H,27,30)(H,28,31)
InChIKeyXHGQECCNJMOTQR-UHFFFAOYSA-N
XLogP4.87
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-6-oxo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyridine-2-carboxamide
CID 71844442
N-(1H-indol-6-yl)-1-(2-methoxyethyl)indole-2-carboxamide
CID 71701813
5-(2-chlorophenyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)furan-2-carboxamide
CID 86872698
3-(2-chlorophenyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)propanamide
CID 86872687
2-chloro-6-nitro-N-(3-oxo-1,2-dihydroisoindol-5-yl)benzamide
CID 71876742
N-(1H-indol-5-yl)-1-(2-methoxyethyl)indole-2-carboxamide
CID 71702187
1-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 4573481
1-[3-(2-chlorophenoxy)propyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 4288875
2-(methoxymethyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1,3-thiazole-4-carboxamide
CID 86872796
N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-(2-methoxyethyl)indole-2-carboxamide
CID 67552525
6-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyridine-3-carboxamide
CID 75418529
N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(4-propan-2-ylphenoxy)propanamide
CID 86872801

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide (CID 154864402) is 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide is O=C1NCc2ccc(NC(=O)c3cc4ccccc4n3CCOc3ccccc3Cl)cc21.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide?
The InChIKey is XHGQECCNJMOTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c26-20-6-2-4-8-23(20)32-12-11-29-21-7-3-1-5-16(21)13-22(29)25(31)28-18-10-9-17-15-27-24(30)19(17)14-18/h1-10,13-14H,11-12,15H2,(H,27,30)(H,28,31).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide?
1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)indole-2-carboxamide is sourced from PubChem (CID 154864402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).