2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol

C32H40ClN5O3 — CID 139812418

IUPAC2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol
SMILESCOc1cc2c(CN(CCO)Cc3ccccc3)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC
InChIInChI=1S/C32H40ClN5O3/c1-24-27(33)10-7-11-29(24)37-15-12-35(13-16-37)14-17-38-30-21-32(41-3)31(40-2)20-26(30)28(34-38)23-36(18-19-39)22-25-8-5-4-6-9-25/h4-11,20-21,39H,12-19,22-23H2,1-3H3
InChIKeyLHEHVKINOSMWGS-UHFFFAOYSA-N
MW578.16 g/mol
LogP4.83
Rot. Bonds12

About 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol

2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol (PubChem CID 139812418) has the molecular formula C32H40ClN5O3 and a molecular weight of 578.16 g/mol. Its IUPAC name is 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol
PubChem CID139812418
Molecular FormulaC32H40ClN5O3
Molecular Weight578.16 g/mol
Exact Mass577.28
IUPAC Name2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol
SMILESCOc1cc2c(CN(CCO)Cc3ccccc3)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC
InChIInChI=1S/C32H40ClN5O3/c1-24-27(33)10-7-11-29(24)37-15-12-35(13-16-37)14-17-38-30-21-32(41-3)31(40-2)20-26(30)28(34-38)23-36(18-19-39)22-25-8-5-4-6-9-25/h4-11,20-21,39H,12-19,22-23H2,1-3H3
InChIKeyLHEHVKINOSMWGS-UHFFFAOYSA-N
XLogP4.83
TPSA66.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.16
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole
CID 139812432
N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine
CID 139812414
1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride
CID 139812419
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-(pyridin-3-ylmethyl)indazole
CID 18184097
2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone
CID 139654499
2-[benzyl-[(2,6-dichlorophenyl)methyl]amino]ethanol
CID 6456340
2-[benzyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethanol
CID 82853015
N-benzyl-N-[(3-chloro-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 20766137
(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 146485259
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
2-[benzyl-[(3,6-dichloro-2-pyridinyl)methyl]amino]ethanol
CID 62890775
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol (CID 139812418) is 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol is COc1cc2c(CN(CCO)Cc3ccccc3)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC.
What is the InChIKey of 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol?
The InChIKey is LHEHVKINOSMWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN5O3/c1-24-27(33)10-7-11-29(24)37-15-12-35(13-16-37)14-17-38-30-21-32(41-3)31(40-2)20-26(30)28(34-38)23-36(18-19-39)22-25-8-5-4-6-9-25/h4-11,20-21,39H,12-19,22-23H2,1-3H3.
What are the key properties of 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol?
2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol has a molecular weight of 578.16 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol is sourced from PubChem (CID 139812418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).