5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole

C17H21BrN2O3 — CID 163396515

IUPAC5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole
SMILESCOc1cc2nn([C@H]3CCC4(C[C@@H]3C)OCCO4)cc2cc1Br
InChIInChI=1S/C17H21BrN2O3/c1-11-9-17(22-5-6-23-17)4-3-15(11)20-10-12-7-13(18)16(21-2)8-14(12)19-20/h7-8,10-11,15H,3-6,9H2,1-2H3/t11-,15-/m0/s1
InChIKeyXKBDGSZZTCHYMR-NHYWBVRUSA-N
MW381.27 g/mol
LogP3.91
Rot. Bonds2

About 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole

5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole (PubChem CID 163396515) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole.

Molecular Properties

Compound Name5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole
PubChem CID163396515
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole
SMILESCOc1cc2nn([C@H]3CCC4(C[C@@H]3C)OCCO4)cc2cc1Br
InChIInChI=1S/C17H21BrN2O3/c1-11-9-17(22-5-6-23-17)4-3-15(11)20-10-12-7-13(18)16(21-2)8-14(12)19-20/h7-8,10-11,15H,3-6,9H2,1-2H3/t11-,15-/m0/s1
InChIKeyXKBDGSZZTCHYMR-NHYWBVRUSA-N
XLogP3.91
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-bromo-6-methoxyindazol-2-yl)-1,3-dimethylcyclohexan-1-ol
CID 167108653
(5R,7R,8R)-8-(5-bromo-6-methoxyindazol-2-yl)-1,7-dimethyl-1-azaspiro[4.5]decan-2-one
CID 163396298
(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol
CID 163396628
5-bromo-6-methoxy-2-piperidin-4-ylindazole
CID 170334625
5-bromo-2-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-6-methoxyindazole
CID 170334877
3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid
CID 170573068
tert-butyl (3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylate
CID 170557176
(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557167
(3S,4R)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557182
methyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate
CID 169132481
6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid
CID 163396282
[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl] N-methylcarbamate
CID 175450354

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole?
The IUPAC name of 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole (CID 163396515) is 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole.
What is the SMILES notation for 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole?
The canonical SMILES for 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole is COc1cc2nn([C@H]3CCC4(C[C@@H]3C)OCCO4)cc2cc1Br.
What is the InChIKey of 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole?
The InChIKey is XKBDGSZZTCHYMR-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-11-9-17(22-5-6-23-17)4-3-15(11)20-10-12-7-13(18)16(21-2)8-14(12)19-20/h7-8,10-11,15H,3-6,9H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole?
5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole has a molecular weight of 381.27 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-2-[(7S,8S)-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl]indazole is sourced from PubChem (CID 163396515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).