ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate

C23H22Cl2N2O5 — CID 67705982

IUPACethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)c(N)c(Cl)c2c1CC(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C23H22Cl2N2O5/c1-2-31-23(30)22-14(19-16(27-22)12-15(24)21(26)20(19)25)11-18(29)32-10-6-9-17(28)13-7-4-3-5-8-13/h3-5,7-8,12,27H,2,6,9-11,26H2,1H3
InChIKeyNBZCKFMMHCZROQ-UHFFFAOYSA-N
MW477.34 g/mol
LogP4.98
Rot. Bonds9

About ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate

ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate (PubChem CID 67705982) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate
PubChem CID67705982
Molecular FormulaC23H22Cl2N2O5
Molecular Weight477.34 g/mol
Exact Mass476.09
IUPAC Nameethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)c(N)c(Cl)c2c1CC(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C23H22Cl2N2O5/c1-2-31-23(30)22-14(19-16(27-22)12-15(24)21(26)20(19)25)11-18(29)32-10-6-9-17(28)13-7-4-3-5-8-13/h3-5,7-8,12,27H,2,6,9-11,26H2,1H3
InChIKeyNBZCKFMMHCZROQ-UHFFFAOYSA-N
XLogP4.98
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]indole-1,2-dicarboxylate
CID 67705869
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate
CID 158992180
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
CID 58172092
ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
CID 70277265

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate (CID 67705982) is ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)c(N)c(Cl)c2c1CC(=O)OCCCC(=O)c1ccccc1.
What is the InChIKey of ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate?
The InChIKey is NBZCKFMMHCZROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c1-2-31-23(30)22-14(19-16(27-22)12-15(24)21(26)20(19)25)11-18(29)32-10-6-9-17(28)13-7-4-3-5-8-13/h3-5,7-8,12,27H,2,6,9-11,26H2,1H3.
What are the key properties of ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate?
ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate has a molecular weight of 477.34 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4,6-dichloro-3-[2-oxo-2-(4-oxo-4-phenylbutoxy)ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 67705982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).