ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate

C21H17BrN4O3 — CID 55963220

IUPACethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3[nH]c4ccccc4c3Br)c2)n1
InChIInChI=1S/C21H17BrN4O3/c1-2-29-21(28)17-10-11-26(25-17)14-7-5-6-13(12-14)23-20(27)19-18(22)15-8-3-4-9-16(15)24-19/h3-12,24H,2H2,1H3,(H,23,27)
InChIKeyAXSYCBDEVYQUCQ-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.55
Rot. Bonds5

About ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55963220) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID55963220
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Nameethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3[nH]c4ccccc4c3Br)c2)n1
InChIInChI=1S/C21H17BrN4O3/c1-2-29-21(28)17-10-11-26(25-17)14-7-5-6-13(12-14)23-20(27)19-18(22)15-8-3-4-9-16(15)24-19/h3-12,24H,2H2,1H3,(H,23,27)
InChIKeyAXSYCBDEVYQUCQ-UHFFFAOYSA-N
XLogP4.55
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate (CID 55963220) is ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)c3[nH]c4ccccc4c3Br)c2)n1.
What is the InChIKey of ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is AXSYCBDEVYQUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-2-29-21(28)17-10-11-26(25-17)14-7-5-6-13(12-14)23-20(27)19-18(22)15-8-3-4-9-16(15)24-19/h3-12,24H,2H2,1H3,(H,23,27).
What are the key properties of ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 453.30 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55963220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).