ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate

C20H19ClN2O4 — CID 174444265

IUPACethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate
SMILESCCOC(=O)C(CC)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClN2O4/c1-3-15(20(24)27-4-2)18-16-11-13(21)7-10-17(16)22-19(18)12-5-8-14(9-6-12)23(25)26/h5-11,15,22H,3-4H2,1-2H3
InChIKeyZFEMLWYULKOABQ-UHFFFAOYSA-N
MW386.84 g/mol
LogP5.45
Rot. Bonds6

About ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate

ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate (PubChem CID 174444265) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate
PubChem CID174444265
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Nameethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate
SMILESCCOC(=O)C(CC)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClN2O4/c1-3-15(20(24)27-4-2)18-16-11-13(21)7-10-17(16)22-19(18)12-5-8-14(9-6-12)23(25)26/h5-11,15,22H,3-4H2,1-2H3
InChIKeyZFEMLWYULKOABQ-UHFFFAOYSA-N
XLogP5.45
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.84
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid
CID 174457777
methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate
CID 174457768
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
2-(4-chlorophenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3822875
2-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-quinolin-4-one
CID 177450866
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
2-[2-(4-nitrophenyl)-1H-indol-3-yl]-2-oxo-N,N-dipropylacetamide
CID 25108097
diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
CID 10969240
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate?
The IUPAC name of ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate (CID 174444265) is ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate is CCOC(=O)C(CC)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate?
The InChIKey is ZFEMLWYULKOABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-3-15(20(24)27-4-2)18-16-11-13(21)7-10-17(16)22-19(18)12-5-8-14(9-6-12)23(25)26/h5-11,15,22H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate?
ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate has a molecular weight of 386.84 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 174444265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).