(Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide

C21H20N4O — CID 135492205

IUPAC(Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide
SMILESCC(Cc1ccccc1)/N=C(N)/C(C#N)=C\c1[nH]c2ccccc2c1O
InChIInChI=1S/C21H20N4O/c1-14(11-15-7-3-2-4-8-15)24-21(23)16(13-22)12-19-20(26)17-9-5-6-10-18(17)25-19/h2-10,12,14,25-26H,11H2,1H3,(H2,23,24)/b16-12-
InChIKeyJWDCBMMKQWYIEP-VBKFSLOCSA-N
MW344.42 g/mol
LogP3.77
Rot. Bonds5

About (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide

(Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide (PubChem CID 135492205) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide
PubChem CID135492205
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide
SMILESCC(Cc1ccccc1)/N=C(N)/C(C#N)=C\c1[nH]c2ccccc2c1O
InChIInChI=1S/C21H20N4O/c1-14(11-15-7-3-2-4-8-15)24-21(23)16(13-22)12-19-20(26)17-9-5-6-10-18(17)25-19/h2-10,12,14,25-26H,11H2,1H3,(H2,23,24)/b16-12-
InChIKeyJWDCBMMKQWYIEP-VBKFSLOCSA-N
XLogP3.77
TPSA98.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.77
H-Bond Donors ≤ 53
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 (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide?
The IUPAC name of (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide (CID 135492205) is (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide?
The canonical SMILES for (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide is CC(Cc1ccccc1)/N=C(N)/C(C#N)=C\c1[nH]c2ccccc2c1O.
What is the InChIKey of (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide?
The InChIKey is JWDCBMMKQWYIEP-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14(11-15-7-3-2-4-8-15)24-21(23)16(13-22)12-19-20(26)17-9-5-6-10-18(17)25-19/h2-10,12,14,25-26H,11H2,1H3,(H2,23,24)/b16-12-.
What are the key properties of (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide?
(Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide has a molecular weight of 344.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)-N'-(1-phenylpropan-2-yl)prop-2-enimidamide is sourced from PubChem (CID 135492205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).