ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C20H19BrN2O3 — CID 2793363

IUPACethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H19BrN2O3/c1-2-26-20(25)18(23-19(24)15-8-3-5-9-16(15)21)11-13-12-22-17-10-6-4-7-14(13)17/h3-10,12,18,22H,2,11H2,1H3,(H,23,24)
InChIKeyLXXYBCJAIZYCQG-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.83
Rot. Bonds6

About ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2793363) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2793363
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Nameethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H19BrN2O3/c1-2-26-20(25)18(23-19(24)15-8-3-5-9-16(15)21)11-13-12-22-17-10-6-4-7-14(13)17/h3-10,12,18,22H,2,11H2,1H3,(H,23,24)
InChIKeyLXXYBCJAIZYCQG-UHFFFAOYSA-N
XLogP3.83
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 2793363) is ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br.
What is the InChIKey of ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is LXXYBCJAIZYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-2-26-20(25)18(23-19(24)15-8-3-5-9-16(15)21)11-13-12-22-17-10-6-4-7-14(13)17/h3-10,12,18,22H,2,11H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 415.29 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2793363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).