2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid

C21H23N3O3 — CID 16585471

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C21H23N3O3/c1-14-6-8-16(9-7-14)24-20(25)12-19(21(26)27)22-11-10-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyCDELLVJSKWWZRP-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.09
Rot. Bonds8

About 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid

2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid (PubChem CID 16585471) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
PubChem CID16585471
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C21H23N3O3/c1-14-6-8-16(9-7-14)24-20(25)12-19(21(26)27)22-11-10-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyCDELLVJSKWWZRP-UHFFFAOYSA-N
XLogP3.09
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 51991063
3-(1H-indol-3-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 27364914
1-N-[2-(1H-indol-3-yl)ethyl]-1-N'-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108978264
2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid
CID 174620908
5-[2-(1H-indol-3-yl)ethylamino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109237696
(2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546858
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540
N-[4-[2-(1H-indol-3-yl)ethylamino]phenyl]pentanamide
CID 112984004
3-(1H-indol-3-yl)-3-(3-methylphenyl)-N-(4-methylphenyl)propanamide
CID 3422452
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
CID 155021919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid (CID 16585471) is 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(NCCc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid?
The InChIKey is CDELLVJSKWWZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-6-8-16(9-7-14)24-20(25)12-19(21(26)27)22-11-10-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 16585471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).