1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide

C34H32Br2N6O2 — CID 158877709

IUPAC1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide
SMILESCC(=O)n1ncc2ccc(Br)cc21.Cc1ccc(Br)cc1N.Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2cn[nH]c2c1
InChIInChI=1S/C18H17N3O.C9H7BrN2O.C7H8BrN/c1-11-2-3-13(18(22)20-15-6-7-15)8-16(11)12-4-5-14-10-19-21-17(14)9-12;1-6(13)12-9-4-8(10)3-2-7(9)5-11-12;1-5-2-3-6(8)4-7(5)9/h2-5,8-10,15H,6-7H2,1H3,(H,19,21)(H,20,22);2-5H,1H3;2-4H,9H2,1H3
InChIKeyJCQIMXHCLPQQPR-UHFFFAOYSA-N
MW716.48 g/mol
LogP8.23
Rot. Bonds3

About 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide

1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide (PubChem CID 158877709) has the molecular formula C34H32Br2N6O2 and a molecular weight of 716.48 g/mol. Its IUPAC name is 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide.

Molecular Properties

Compound Name1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide
PubChem CID158877709
Molecular FormulaC34H32Br2N6O2
Molecular Weight716.48 g/mol
Exact Mass714.10
IUPAC Name1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide
SMILESCC(=O)n1ncc2ccc(Br)cc21.Cc1ccc(Br)cc1N.Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2cn[nH]c2c1
InChIInChI=1S/C18H17N3O.C9H7BrN2O.C7H8BrN/c1-11-2-3-13(18(22)20-15-6-7-15)8-16(11)12-4-5-14-10-19-21-17(14)9-12;1-6(13)12-9-4-8(10)3-2-7(9)5-11-12;1-5-2-3-6(8)4-7(5)9/h2-5,8-10,15H,6-7H2,1H3,(H,19,21)(H,20,22);2-5H,1H3;2-4H,9H2,1H3
InChIKeyJCQIMXHCLPQQPR-UHFFFAOYSA-N
XLogP8.23
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.48
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

FGFR1/DDR2 inhibitor 1
CID 138454761
3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 155548189
4-methyl-3-[3-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155568065
6-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-indazole-4-carboxamide
CID 177662783
3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-dimethylbenzamide
CID 155482200
(6-bromo-1H-indazol-4-yl)-(6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 166746644
6-bromo-1-cyclopentyl-N-(1-phenylethyl)-1h-indazole-4-carboxamide
CID 139593034
N-cyclopropyl-3-[2-(1H-indazol-6-yl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide
CID 15986953
6-bromo-1-cyclopropyl-N-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-1H-indazole-4-carboxamide
CID 54596218
6-bromo-1-cyclopropyl-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydro-3-pyridinyl)methyl]-1H-indazole-4-carboxamide
CID 54596219
N-((1,2-dihydro-4,6-dimethyl-2-oxopyridin-3-yl)methyl)-1-isopropyl-3-methyl-6-(1H-pyrazol-4-yl)-1H-indazole-4-carboxamide
CID 54596429
6-bromo-1-(1-methylethyl)-N-{[6-methyl-2-oxo-4-(phenylmethyl)-1,2-dihydro-3-pyridinyl]methyl}-1H-indazole-4-carboxamide
CID 54596554

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide?
The IUPAC name of 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide (CID 158877709) is 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide.
What is the SMILES notation for 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide?
The canonical SMILES for 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide is CC(=O)n1ncc2ccc(Br)cc21.Cc1ccc(Br)cc1N.Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2cn[nH]c2c1.
What is the InChIKey of 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide?
The InChIKey is JCQIMXHCLPQQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O.C9H7BrN2O.C7H8BrN/c1-11-2-3-13(18(22)20-15-6-7-15)8-16(11)12-4-5-14-10-19-21-17(14)9-12;1-6(13)12-9-4-8(10)3-2-7(9)5-11-12;1-5-2-3-6(8)4-7(5)9/h2-5,8-10,15H,6-7H2,1H3,(H,19,21)(H,20,22);2-5H,1H3;2-4H,9H2,1H3.
What are the key properties of 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide?
1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide has a molecular weight of 716.48 g/mol, XLogP of 8.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromoindazol-1-yl)ethanone;5-bromo-2-methylaniline;N-cyclopropyl-3-(1H-indazol-6-yl)-4-methylbenzamide is sourced from PubChem (CID 158877709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).