ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate

C17H17BrN4O2 — CID 155561903

IUPACethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
InChIInChI=1S/C17H17BrN4O2/c1-2-24-17(23)21-13-5-3-4-11(6-13)9-19-15-7-12(18)8-16-14(15)10-20-22-16/h3-8,10,19H,2,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyUNNVNYGAWISUCE-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.51
Rot. Bonds5

About ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate

ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate (PubChem CID 155561903) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate
PubChem CID155561903
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Nameethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
InChIInChI=1S/C17H17BrN4O2/c1-2-24-17(23)21-13-5-3-4-11(6-13)9-19-15-7-12(18)8-16-14(15)10-20-22-16/h3-8,10,19H,2,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyUNNVNYGAWISUCE-UHFFFAOYSA-N
XLogP4.51
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate (CID 155561903) is ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(CNc2cc(Br)cc3[nH]ncc23)c1.
What is the InChIKey of ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate?
The InChIKey is UNNVNYGAWISUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-2-24-17(23)21-13-5-3-4-11(6-13)9-19-15-7-12(18)8-16-14(15)10-20-22-16/h3-8,10,19H,2,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate?
ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate has a molecular weight of 389.25 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 155561903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).