methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate

C14H15BrN2O3 — CID 95933777

IUPACmethyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate
SMILESCOC(=O)C[C@@H](C)NC(=O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C14H15BrN2O3/c1-8(7-11(18)20-2)16-14(19)13-12(15)9-5-3-4-6-10(9)17-13/h3-6,8,17H,7H2,1-2H3,(H,16,19)/t8-/m1/s1
InChIKeyHESTUECXTTXJOB-MRVPVSSYSA-N
MW339.19 g/mol
LogP2.61
Rot. Bonds4

About methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate

methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate (PubChem CID 95933777) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate
PubChem CID95933777
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Namemethyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate
SMILESCOC(=O)C[C@@H](C)NC(=O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C14H15BrN2O3/c1-8(7-11(18)20-2)16-14(19)13-12(15)9-5-3-4-6-10(9)17-13/h3-6,8,17H,7H2,1-2H3,(H,16,19)/t8-/m1/s1
InChIKeyHESTUECXTTXJOB-MRVPVSSYSA-N
XLogP2.61
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate?
The IUPAC name of methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate (CID 95933777) is methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate is COC(=O)C[C@@H](C)NC(=O)c1[nH]c2ccccc2c1Br.
What is the InChIKey of methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate?
The InChIKey is HESTUECXTTXJOB-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-8(7-11(18)20-2)16-14(19)13-12(15)9-5-3-4-6-10(9)17-13/h3-6,8,17H,7H2,1-2H3,(H,16,19)/t8-/m1/s1.
What are the key properties of methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate?
methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate has a molecular weight of 339.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 95933777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).