3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile

C17H20N5O+ — CID 3500677

IUPAC3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile
SMILES[H]/N=C(/C(C#N)=Cc1[nH]c2ccccc2c1O)N1CC[NH+](C)CC1
InChIInChI=1S/C17H19N5O/c1-21-6-8-22(9-7-21)17(19)12(11-18)10-15-16(23)13-4-2-3-5-14(13)20-15/h2-5,10,19-20,23H,6-9H2,1H3/p+1/b12-10?,19-17-
InChIKeyILIBKEDXRYSWSQ-VFTFKVKHSA-O
MW310.38 g/mol
LogP0.59
Rot. Bonds2

About 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile

3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile (PubChem CID 3500677) has the molecular formula C17H20N5O+ and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile
PubChem CID3500677
Molecular FormulaC17H20N5O+
Molecular Weight310.38 g/mol
Exact Mass310.17
IUPAC Name3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile
SMILES[H]/N=C(/C(C#N)=Cc1[nH]c2ccccc2c1O)N1CC[NH+](C)CC1
InChIInChI=1S/C17H19N5O/c1-21-6-8-22(9-7-21)17(19)12(11-18)10-15-16(23)13-4-2-3-5-14(13)20-15/h2-5,10,19-20,23H,6-9H2,1H3/p+1/b12-10?,19-17-
InChIKeyILIBKEDXRYSWSQ-VFTFKVKHSA-O
XLogP0.59
TPSA91.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile?
The IUPAC name of 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile (CID 3500677) is 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile is [H]/N=C(/C(C#N)=Cc1[nH]c2ccccc2c1O)N1CC[NH+](C)CC1.
What is the InChIKey of 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile?
The InChIKey is ILIBKEDXRYSWSQ-VFTFKVKHSA-O. The full InChI is InChI=1S/C17H19N5O/c1-21-6-8-22(9-7-21)17(19)12(11-18)10-15-16(23)13-4-2-3-5-14(13)20-15/h2-5,10,19-20,23H,6-9H2,1H3/p+1/b12-10?,19-17-.
What are the key properties of 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile?
3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile has a molecular weight of 310.38 g/mol, XLogP of 0.59, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile is sourced from PubChem (CID 3500677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).