2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C18H15BrN2O3 — CID 3434680

IUPAC2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
InChIKeyLLFZCUPOLDUVSM-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.36
Rot. Bonds5

About 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 3434680) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID3434680
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
InChIKeyLLFZCUPOLDUVSM-UHFFFAOYSA-N
XLogP3.36
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 3434680) is 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LLFZCUPOLDUVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24).
What are the key properties of 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 387.23 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3434680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).