2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate

C20H20BrN3O4 — CID 4043025

IUPAC2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
SMILESNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O4/c21-14-4-3-5-15(11-14)27-8-9-28-19(25)18(24-20(22)26)10-13-12-23-17-7-2-1-6-16(13)17/h1-7,11-12,18,23H,8-10H2,(H3,22,24,26)
InChIKeyWUNGZWHVBNUMTD-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.13
Rot. Bonds8

About 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate

2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 4043025) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID4043025
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
SMILESNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C20H20BrN3O4/c21-14-4-3-5-15(11-14)27-8-9-28-19(25)18(24-20(22)26)10-13-12-23-17-7-2-1-6-16(13)17/h1-7,11-12,18,23H,8-10H2,(H3,22,24,26)
InChIKeyWUNGZWHVBNUMTD-UHFFFAOYSA-N
XLogP3.13
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 25371790
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 51519605
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
CID 6972941
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate (CID 4043025) is 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate is NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is WUNGZWHVBNUMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c21-14-4-3-5-15(11-14)27-8-9-28-19(25)18(24-20(22)26)10-13-12-23-17-7-2-1-6-16(13)17/h1-7,11-12,18,23H,8-10H2,(H3,22,24,26).
What are the key properties of 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate?
2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 446.30 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4043025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).