N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide

C28H30ClN5O3 — CID 166774557

IUPACN-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4cccc(N5CCN(C)CC5)c4)n[nH]c3c2)c1C
InChIInChI=1S/C28H30ClN5O3/c1-17-23(36-3)16-24(37-4)26(29)25(17)18-8-9-21-22(15-18)31-32-27(21)30-28(35)19-6-5-7-20(14-19)34-12-10-33(2)11-13-34/h5-9,14-16H,10-13H2,1-4H3,(H2,30,31,32,35)
InChIKeyQIUXJHGGIHCNJY-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.21
Rot. Bonds6

About N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide

N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 166774557) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID166774557
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC NameN-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4cccc(N5CCN(C)CC5)c4)n[nH]c3c2)c1C
InChIInChI=1S/C28H30ClN5O3/c1-17-23(36-3)16-24(37-4)26(29)25(17)18-8-9-21-22(15-18)31-32-27(21)30-28(35)19-6-5-7-20(14-19)34-12-10-33(2)11-13-34/h5-9,14-16H,10-13H2,1-4H3,(H2,30,31,32,35)
InChIKeyQIUXJHGGIHCNJY-UHFFFAOYSA-N
XLogP5.21
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-5-(3,5-dimethylpiperazin-1-yl)pyridine-2-carboxamide
CID 145019752
3-(4-methylpiperazin-1-yl)-N-[6-(2-phenylmethoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982520
N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 46245012
N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(3-methylpiperazin-1-yl)benzamide
CID 153406241
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 145192711
N-[6-(2,6-dimethylphenyl)-1H-indazol-3-yl]benzamide
CID 69059504
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-piperazin-1-ylbenzamide
CID 129308354
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indazol-3-amine
CID 145192787
N-[6-(2,5-dimethoxyphenyl)-1H-indazol-3-yl]-3-fluorobenzamide
CID 69064975
4-(4-ethylpiperazin-1-yl)-N-(6-phenyl-1H-indazol-3-yl)benzamide
CID 141458906
N-[6-(3,4-dimethylphenyl)-1H-indazol-3-yl]-2-methoxybenzamide
CID 69060718

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide (CID 166774557) is N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4cccc(N5CCN(C)CC5)c4)n[nH]c3c2)c1C.
What is the InChIKey of N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is QIUXJHGGIHCNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-17-23(36-3)16-24(37-4)26(29)25(17)18-8-9-21-22(15-18)31-32-27(21)30-28(35)19-6-5-7-20(14-19)34-12-10-33(2)11-13-34/h5-9,14-16H,10-13H2,1-4H3,(H2,30,31,32,35).
What are the key properties of N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?
N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 520.03 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 166774557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).