[4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol

C27H31N5O3 — CID 146258000

IUPAC[4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol
SMILESCN1CCN(c2ccc(C(O)Nc3n[nH]c4cc(OCCOc5ccccc5)ccc34)cc2)CC1
InChIInChI=1S/C27H31N5O3/c1-31-13-15-32(16-14-31)21-9-7-20(8-10-21)27(33)28-26-24-12-11-23(19-25(24)29-30-26)35-18-17-34-22-5-3-2-4-6-22/h2-12,19,27,33H,13-18H2,1H3,(H2,28,29,30)
InChIKeyKCPWHDXSNUAHDY-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.88
Rot. Bonds9

About [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol

[4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol (PubChem CID 146258000) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol
PubChem CID146258000
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name[4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol
SMILESCN1CCN(c2ccc(C(O)Nc3n[nH]c4cc(OCCOc5ccccc5)ccc34)cc2)CC1
InChIInChI=1S/C27H31N5O3/c1-31-13-15-32(16-14-31)21-9-7-20(8-10-21)27(33)28-26-24-12-11-23(19-25(24)29-30-26)35-18-17-34-22-5-3-2-4-6-22/h2-12,19,27,33H,13-18H2,1H3,(H2,28,29,30)
InChIKeyKCPWHDXSNUAHDY-UHFFFAOYSA-N
XLogP3.88
TPSA85.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
3-(4-methylpiperazin-1-yl)-N-[6-(2-phenylmethoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982520
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 89158415
4-(1-methylpiperidin-4-yl)oxy-N-[6-(2-phenylmethoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982585
(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethoxy)propan-1-imine
CID 141100573
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1R)-1-phenylpropyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846878
4-(4-methylpiperazin-1-yl)-N-(6-phenoxy-1H-indol-3-yl)benzamide
CID 70984210
4-(4-ethylpiperazin-1-yl)-N-(6-phenyl-1H-indazol-3-yl)benzamide
CID 141458906

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol?
The IUPAC name of [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol (CID 146258000) is [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol is CN1CCN(c2ccc(C(O)Nc3n[nH]c4cc(OCCOc5ccccc5)ccc34)cc2)CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol?
The InChIKey is KCPWHDXSNUAHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-31-13-15-32(16-14-31)21-9-7-20(8-10-21)27(33)28-26-24-12-11-23(19-25(24)29-30-26)35-18-17-34-22-5-3-2-4-6-22/h2-12,19,27,33H,13-18H2,1H3,(H2,28,29,30).
What are the key properties of [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol?
[4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol has a molecular weight of 473.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)phenyl]-[[6-(2-phenoxyethoxy)-1H-indazol-3-yl]amino]methanol is sourced from PubChem (CID 146258000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).