[(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate

C20H20BrN3O3 — CID 174800583

IUPAC[(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate
SMILESO=COC(c1cccc(Br)c1)c1[nH]nc2ccc(CN3CCC(O)C3)cc12
InChIInChI=1S/C20H20BrN3O3/c21-15-3-1-2-14(9-15)20(27-12-25)19-17-8-13(4-5-18(17)22-23-19)10-24-7-6-16(26)11-24/h1-5,8-9,12,16,20,26H,6-7,10-11H2,(H,22,23)
InChIKeyCKAFVIUXMHERQG-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.15
Rot. Bonds6

About [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate

[(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate (PubChem CID 174800583) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate.

Molecular Properties

Compound Name[(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate
PubChem CID174800583
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name[(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate
SMILESO=COC(c1cccc(Br)c1)c1[nH]nc2ccc(CN3CCC(O)C3)cc12
InChIInChI=1S/C20H20BrN3O3/c21-15-3-1-2-14(9-15)20(27-12-25)19-17-8-13(4-5-18(17)22-23-19)10-24-7-6-16(26)11-24/h1-5,8-9,12,16,20,26H,6-7,10-11H2,(H,22,23)
InChIKeyCKAFVIUXMHERQG-UHFFFAOYSA-N
XLogP3.15
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate
CID 175298956
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2H-indazole-3-carbaldehyde
CID 123662374
(3S)-1-[(3-bromo-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103917989
1-[(4-chloroquinolin-7-yl)methyl]pyrrolidin-3-ol
CID 175402022
1-[[5-(3-bromophenyl)-1,2-oxazol-3-yl]methyl]pyrrolidin-3-ol
CID 175876839
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
1-[3-(3-bromophenyl)-3-(methylamino)propyl]piperidin-4-ol
CID 62614162
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822

Frequently Asked Questions

What is the IUPAC name of [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate?
The IUPAC name of [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate (CID 174800583) is [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate.
What is the SMILES notation for [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate?
The canonical SMILES for [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate is O=COC(c1cccc(Br)c1)c1[nH]nc2ccc(CN3CCC(O)C3)cc12.
What is the InChIKey of [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate?
The InChIKey is CKAFVIUXMHERQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-15-3-1-2-14(9-15)20(27-12-25)19-17-8-13(4-5-18(17)22-23-19)10-24-7-6-16(26)11-24/h1-5,8-9,12,16,20,26H,6-7,10-11H2,(H,22,23).
What are the key properties of [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate?
[(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate has a molecular weight of 430.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate is sourced from PubChem (CID 174800583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).