methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

C18H16BrN3O3 — CID 2728150

IUPACmethyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C18H16BrN3O3/c1-25-18(24)16(22-17(23)12-6-13(19)10-20-8-12)7-11-9-21-15-5-3-2-4-14(11)15/h2-6,8-10,16,21H,7H2,1H3,(H,22,23)
InChIKeyZKQBUERBQISHDU-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2728150) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2728150
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Namemethyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C18H16BrN3O3/c1-25-18(24)16(22-17(23)12-6-13(19)10-20-8-12)7-11-9-21-15-5-3-2-4-14(11)15/h2-6,8-10,16,21H,7H2,1H3,(H,22,23)
InChIKeyZKQBUERBQISHDU-UHFFFAOYSA-N
XLogP2.84
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate (CID 2728150) is methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncc(Br)c1.
What is the InChIKey of methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is ZKQBUERBQISHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-25-18(24)16(22-17(23)12-6-13(19)10-20-8-12)7-11-9-21-15-5-3-2-4-14(11)15/h2-6,8-10,16,21H,7H2,1H3,(H,22,23).
What are the key properties of methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 402.25 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromopyridine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2728150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).