(Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide

C20H26N4O2 — CID 166682767

IUPAC(Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide
SMILESCc1c(C2CCOCC2)[nH]c2ccc(CNC(=O)C(/C=C\N)=C/N)cc12
InChIInChI=1S/C20H26N4O2/c1-13-17-10-14(12-23-20(25)16(11-22)4-7-21)2-3-18(17)24-19(13)15-5-8-26-9-6-15/h2-4,7,10-11,15,24H,5-6,8-9,12,21-22H2,1H3,(H,23,25)/b7-4-,16-11+
InChIKeyJMNZAPMBSXADMS-SWMCFQLFSA-N
MW354.45 g/mol
LogP2.30
Rot. Bonds5

About (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide

(Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide (PubChem CID 166682767) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide.

Molecular Properties

Compound Name(Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide
PubChem CID166682767
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide
SMILESCc1c(C2CCOCC2)[nH]c2ccc(CNC(=O)C(/C=C\N)=C/N)cc12
InChIInChI=1S/C20H26N4O2/c1-13-17-10-14(12-23-20(25)16(11-22)4-7-21)2-3-18(17)24-19(13)15-5-8-26-9-6-15/h2-4,7,10-11,15,24H,5-6,8-9,12,21-22H2,1H3,(H,23,25)/b7-4-,16-11+
InChIKeyJMNZAPMBSXADMS-SWMCFQLFSA-N
XLogP2.30
TPSA106.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide?
The IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide (CID 166682767) is (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide.
What is the SMILES notation for (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide?
The canonical SMILES for (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide is Cc1c(C2CCOCC2)[nH]c2ccc(CNC(=O)C(/C=C\N)=C/N)cc12.
What is the InChIKey of (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide?
The InChIKey is JMNZAPMBSXADMS-SWMCFQLFSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-13-17-10-14(12-23-20(25)16(11-22)4-7-21)2-3-18(17)24-19(13)15-5-8-26-9-6-15/h2-4,7,10-11,15,24H,5-6,8-9,12,21-22H2,1H3,(H,23,25)/b7-4-,16-11+.
What are the key properties of (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide?
(Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide has a molecular weight of 354.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide is sourced from PubChem (CID 166682767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).