ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate

C22H23ClN2O3 — CID 42911057

IUPACethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C22H23ClN2O3/c1-2-28-22(27)12-11-21(26)25-14-17(15-7-3-5-9-19(15)23)18-13-24-20-10-6-4-8-16(18)20/h3-10,13,17,24H,2,11-12,14H2,1H3,(H,25,26)
InChIKeyCVFUKBZSEYZHIL-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.41
Rot. Bonds8

About ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate

ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 42911057) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
PubChem CID42911057
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Nameethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C22H23ClN2O3/c1-2-28-22(27)12-11-21(26)25-14-17(15-7-3-5-9-19(15)23)18-13-24-20-10-6-4-8-16(18)20/h3-10,13,17,24H,2,11-12,14H2,1H3,(H,25,26)
InChIKeyCVFUKBZSEYZHIL-UHFFFAOYSA-N
XLogP4.41
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 51155316
N-[3-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 24503109
tert-butyl N-[4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutyl]carbamate
CID 55405860
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 24634626
2-amino-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 120984721
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 134028769
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 46972382
2-(carbamoylamino)-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 18158757
(2S)-2-amino-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-4-hydroxybutanamide
CID 166324533
(2S)-2-acetamido-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 7910791
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35126826
(2S)-2-[[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]propanamide
CID 8645148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate (CID 42911057) is ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The InChIKey is CVFUKBZSEYZHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-2-28-22(27)12-11-21(26)25-14-17(15-7-3-5-9-19(15)23)18-13-24-20-10-6-4-8-16(18)20/h3-10,13,17,24H,2,11-12,14H2,1H3,(H,25,26).
What are the key properties of ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 398.89 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42911057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).