[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate

C22H21ClN2O4 — CID 46459618

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2[nH]c3ccccc3c2Cl)cc1
InChIInChI=1S/C22H21ClN2O4/c1-13(2)11-19(27)24-15-9-7-14(8-10-15)18(26)12-29-22(28)21-20(23)16-5-3-4-6-17(16)25-21/h3-10,13,25H,11-12H2,1-2H3,(H,24,27)
InChIKeyVCJFRNUFGXTTCY-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.85
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate (PubChem CID 46459618) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
PubChem CID46459618
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2[nH]c3ccccc3c2Cl)cc1
InChIInChI=1S/C22H21ClN2O4/c1-13(2)11-19(27)24-15-9-7-14(8-10-15)18(26)12-29-22(28)21-20(23)16-5-3-4-6-17(16)25-21/h3-10,13,25H,11-12H2,1-2H3,(H,24,27)
InChIKeyVCJFRNUFGXTTCY-UHFFFAOYSA-N
XLogP4.85
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-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

[2-(4-hydroxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459679
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228533
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55704140
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55704162
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55703991
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571920

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate (CID 46459618) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2[nH]c3ccccc3c2Cl)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The InChIKey is VCJFRNUFGXTTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13(2)11-19(27)24-15-9-7-14(8-10-15)18(26)12-29-22(28)21-20(23)16-5-3-4-6-17(16)25-21/h3-10,13,25H,11-12H2,1-2H3,(H,24,27).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 46459618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).