2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane

C32H41N3O2 — CID 142805337

IUPAC2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane
SMILESC.C=Cc1cccc(C=C)c1N.C=Cc1cccc(C=O)c1N.CC.OCCc1cccc2cc[nH]c12
InChIInChI=1S/C10H11NO.C10H11N.C9H9NO.C2H6.CH4/c12-7-5-9-3-1-2-8-4-6-11-10(8)9;1-3-8-6-5-7-9(4-2)10(8)11;1-2-7-4-3-5-8(6-11)9(7)10;1-2;/h1-4,6,11-12H,5,7H2;3-7H,1-2,11H2;2-6H,1,10H2;1-2H3;1H4
InChIKeyHLOOCWFBTFHUEG-UHFFFAOYSA-N
MW499.70 g/mol
LogP7.64
Rot. Bonds6

About 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane

2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane (PubChem CID 142805337) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane.

Molecular Properties

Compound Name2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane
PubChem CID142805337
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC Name2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane
SMILESC.C=Cc1cccc(C=C)c1N.C=Cc1cccc(C=O)c1N.CC.OCCc1cccc2cc[nH]c12
InChIInChI=1S/C10H11NO.C10H11N.C9H9NO.C2H6.CH4/c12-7-5-9-3-1-2-8-4-6-11-10(8)9;1-3-8-6-5-7-9(4-2)10(8)11;1-2-7-4-3-5-8(6-11)9(7)10;1-2;/h1-4,6,11-12H,5,7H2;3-7H,1-2,11H2;2-6H,1,10H2;1-2H3;1H4
InChIKeyHLOOCWFBTFHUEG-UHFFFAOYSA-N
XLogP7.64
TPSA105.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane?
The IUPAC name of 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane (CID 142805337) is 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane.
What is the SMILES notation for 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane?
The canonical SMILES for 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane is C.C=Cc1cccc(C=C)c1N.C=Cc1cccc(C=O)c1N.CC.OCCc1cccc2cc[nH]c12.
What is the InChIKey of 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane?
The InChIKey is HLOOCWFBTFHUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H11N.C9H9NO.C2H6.CH4/c12-7-5-9-3-1-2-8-4-6-11-10(8)9;1-3-8-6-5-7-9(4-2)10(8)11;1-2-7-4-3-5-8(6-11)9(7)10;1-2;/h1-4,6,11-12H,5,7H2;3-7H,1-2,11H2;2-6H,1,10H2;1-2H3;1H4.
What are the key properties of 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane?
2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane has a molecular weight of 499.70 g/mol, XLogP of 7.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-ethenylbenzaldehyde;2,6-bis(ethenyl)aniline;ethane;2-(1H-indol-7-yl)ethanol;methane is sourced from PubChem (CID 142805337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).