ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium

C27H33N4Y- — CID 156725240

IUPACethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium
SMILESC=CN.CC.CC(C)n1nc(-c2[c-]cccc2)c2cc(-c3cccc(CN)c3)ccc21.[Y]
InChIInChI=1S/C23H22N3.C2H5N.C2H6.Y/c1-16(2)26-22-12-11-20(19-10-6-7-17(13-19)15-24)14-21(22)23(25-26)18-8-4-3-5-9-18;1-2-3;1-2;/h3-8,10-14,16H,15,24H2,1-2H3;2H,1,3H2;1-2H3;/q-1;;;
InChIKeyKEPYLCHCEACWHL-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.32
Rot. Bonds4

About ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium

ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium (PubChem CID 156725240) has the molecular formula C27H33N4Y- and a molecular weight of 502.50 g/mol. Its IUPAC name is ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium.

Molecular Properties

Compound Nameethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium
PubChem CID156725240
Molecular FormulaC27H33N4Y-
Molecular Weight502.50 g/mol
Exact Mass502.18
IUPAC Nameethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium
SMILESC=CN.CC.CC(C)n1nc(-c2[c-]cccc2)c2cc(-c3cccc(CN)c3)ccc21.[Y]
InChIInChI=1S/C23H22N3.C2H5N.C2H6.Y/c1-16(2)26-22-12-11-20(19-10-6-7-17(13-19)15-24)14-21(22)23(25-26)18-8-4-3-5-9-18;1-2-3;1-2;/h3-8,10-14,16H,15,24H2,1-2H3;2H,1,3H2;1-2H3;/q-1;;;
InChIKeyKEPYLCHCEACWHL-UHFFFAOYSA-N
XLogP6.32
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 156725455
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(3-pyridin-4-ylphenyl)methanamine;dihydrochloride
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[3-(5-fluoro-1-propan-2-ylpyrazol-4-yl)phenyl]methanamine
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[3-(1,2-dimethylindol-5-yl)phenyl]methanamine
CID 116996413
[3-(4-methylphenyl)phenyl]methanamine
CID 1392243
[3-(3-propylphenyl)phenyl]methanamine
CID 1392934
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2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane
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(3-quinoxalin-6-ylphenyl)methanamine
CID 68623609
1-ethyl-3-methylbenzene;phenylbenzene;yttrium
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ethane;phenylbenzene;yttrium
CID 161119758

Frequently Asked Questions

What is the IUPAC name of ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium?
The IUPAC name of ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium (CID 156725240) is ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium.
What is the SMILES notation for ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium?
The canonical SMILES for ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium is C=CN.CC.CC(C)n1nc(-c2[c-]cccc2)c2cc(-c3cccc(CN)c3)ccc21.[Y].
What is the InChIKey of ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium?
The InChIKey is KEPYLCHCEACWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3.C2H5N.C2H6.Y/c1-16(2)26-22-12-11-20(19-10-6-7-17(13-19)15-24)14-21(22)23(25-26)18-8-4-3-5-9-18;1-2-3;1-2;/h3-8,10-14,16H,15,24H2,1-2H3;2H,1,3H2;1-2H3;/q-1;;;.
What are the key properties of ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium?
ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium has a molecular weight of 502.50 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenamine;[3-(3-phenyl-1-propan-2-ylindazol-5-yl)phenyl]methanamine;yttrium is sourced from PubChem (CID 156725240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).