(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide

C28H24N6O2 — CID 50989480

IUPAC(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
SMILESN#C/C(=C/c1ccc2[nH]ccc2c1)C(=O)NCCCCNC(=O)/C(C#N)=C\c1ccc2[nH]ccc2c1
InChIInChI=1S/C28H24N6O2/c29-17-23(15-19-3-5-25-21(13-19)7-11-31-25)27(35)33-9-1-2-10-34-28(36)24(18-30)16-20-4-6-26-22(14-20)8-12-32-26/h3-8,11-16,31-32H,1-2,9-10H2,(H,33,35)(H,34,36)/b23-15-,24-16-
InChIKeyJXPXWTUBJJVAJX-MPKYGIEOSA-N
MW476.54 g/mol
LogP4.18
Rot. Bonds9

About (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide

(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide (PubChem CID 50989480) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
PubChem CID50989480
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
SMILESN#C/C(=C/c1ccc2[nH]ccc2c1)C(=O)NCCCCNC(=O)/C(C#N)=C\c1ccc2[nH]ccc2c1
InChIInChI=1S/C28H24N6O2/c29-17-23(15-19-3-5-25-21(13-19)7-11-31-25)27(35)33-9-1-2-10-34-28(36)24(18-30)16-20-4-6-26-22(14-20)8-12-32-26/h3-8,11-16,31-32H,1-2,9-10H2,(H,33,35)(H,34,36)/b23-15-,24-16-
InChIKeyJXPXWTUBJJVAJX-MPKYGIEOSA-N
XLogP4.18
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 11577260
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214670
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid
CID 76835658
(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile
CID 119093630
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 178189817
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide
CID 122581209
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide (CID 50989480) is (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide is N#C/C(=C/c1ccc2[nH]ccc2c1)C(=O)NCCCCNC(=O)/C(C#N)=C\c1ccc2[nH]ccc2c1.
What is the InChIKey of (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide?
The InChIKey is JXPXWTUBJJVAJX-MPKYGIEOSA-N. The full InChI is InChI=1S/C28H24N6O2/c29-17-23(15-19-3-5-25-21(13-19)7-11-31-25)27(35)33-9-1-2-10-34-28(36)24(18-30)16-20-4-6-26-22(14-20)8-12-32-26/h3-8,11-16,31-32H,1-2,9-10H2,(H,33,35)(H,34,36)/b23-15-,24-16-.
What are the key properties of (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide?
(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide has a molecular weight of 476.54 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide is sourced from PubChem (CID 50989480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).