tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate

C19H20BrN3O2 — CID 118408649

IUPACtert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c2ccc(CBr)cc2nn1-c1ccccc1
InChIInChI=1S/C19H20BrN3O2/c1-19(2,3)25-18(24)21-17-15-10-9-13(12-20)11-16(15)22-23(17)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,21,24)
InChIKeyAARBJKVVKNGMFG-UHFFFAOYSA-N
MW402.29 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate

tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate (PubChem CID 118408649) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate
PubChem CID118408649
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Nametert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c2ccc(CBr)cc2nn1-c1ccccc1
InChIInChI=1S/C19H20BrN3O2/c1-19(2,3)25-18(24)21-17-15-10-9-13(12-20)11-16(15)22-23(17)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,21,24)
InChIKeyAARBJKVVKNGMFG-UHFFFAOYSA-N
XLogP5.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]carbamate
CID 118408650
4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid
CID 129021340
tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate
CID 118408709
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid
CID 15288287
tert-butyl N-[1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
CID 123689411
tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
CID 118408662
tert-butyl N-[3-(2-hydrazinyl-2-oxoethyl)-1-phenylpyrazol-5-yl]carbamate
CID 118408921
N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118408670
tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
CID 122220716
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate (CID 118408649) is tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1c2ccc(CBr)cc2nn1-c1ccccc1.
What is the InChIKey of tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate?
The InChIKey is AARBJKVVKNGMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-19(2,3)25-18(24)21-17-15-10-9-13(12-20)11-16(15)22-23(17)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate?
tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate has a molecular weight of 402.29 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate is sourced from PubChem (CID 118408649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).