[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

C20H19BrN2O3 — CID 2346960

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O3/c21-15-8-10-16(11-9-15)23-19(24)13-26-20(25)7-3-4-14-12-22-18-6-2-1-5-17(14)18/h1-2,5-6,8-12,22H,3-4,7,13H2,(H,23,24)
InChIKeyBXBPDTBEPAQESG-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.43
Rot. Bonds7

About [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 2346960) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID2346960
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O3/c21-15-8-10-16(11-9-15)23-19(24)13-26-20(25)7-3-4-14-12-22-18-6-2-1-5-17(14)18/h1-2,5-6,8-12,22H,3-4,7,13H2,(H,23,24)
InChIKeyBXBPDTBEPAQESG-UHFFFAOYSA-N
XLogP4.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate with MolForge

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 3422352
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958788
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7662689
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2434282
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
N-(4-bromophenyl)-2-(1H-indol-3-yl)acetamide
CID 2093840
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659140
(2-anilino-2-oxoethyl) 2-(1H-indol-3-yl)acetate
CID 2389061
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016765

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (CID 2346960) is [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is BXBPDTBEPAQESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c21-15-8-10-16(11-9-15)23-19(24)13-26-20(25)7-3-4-14-12-22-18-6-2-1-5-17(14)18/h1-2,5-6,8-12,22H,3-4,7,13H2,(H,23,24).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 415.29 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 2346960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).