N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate

C21H23N5O4 — CID 135829797

IUPACN-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate
SMILESC=C(NCCCC(=O)N/N=C\c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1.O
InChIInChI=1S/C21H21N5O3.H2O/c1-15(16-8-10-18(11-9-16)26(28)29)22-12-4-7-21(27)25-24-14-17-13-23-20-6-3-2-5-19(17)20;/h2-3,5-6,8-11,13-14,22-23H,1,4,7,12H2,(H,25,27);1H2/b24-14-;
InChIKeyTXEWWLDWDHRAGB-LTMIIBIKSA-N
MW409.45 g/mol
LogP2.74
Rot. Bonds9

About N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate

N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate (PubChem CID 135829797) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate.

Molecular Properties

Compound NameN-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate
PubChem CID135829797
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate
SMILESC=C(NCCCC(=O)N/N=C\c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1.O
InChIInChI=1S/C21H21N5O3.H2O/c1-15(16-8-10-18(11-9-16)26(28)29)22-12-4-7-21(27)25-24-14-17-13-23-20-6-3-2-5-19(17)20;/h2-3,5-6,8-11,13-14,22-23H,1,4,7,12H2,(H,25,27);1H2/b24-14-;
InChIKeyTXEWWLDWDHRAGB-LTMIIBIKSA-N
XLogP2.74
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
N-[(2-chloro-5-nitrophenyl)methylideneamino]-4-(1H-indol-3-yl)butanamide
CID 4517188
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
CID 172933261
N-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]decanamide
CID 4153907
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 136612344
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
1-hydroxy-3-(1H-indol-3-ylmethylideneamino)urea
CID 137212579
N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136720944
N-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 136664551

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate?
The IUPAC name of N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate (CID 135829797) is N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate.
What is the SMILES notation for N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate?
The canonical SMILES for N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate is C=C(NCCCC(=O)N/N=C\c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1.O.
What is the InChIKey of N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate?
The InChIKey is TXEWWLDWDHRAGB-LTMIIBIKSA-N. The full InChI is InChI=1S/C21H21N5O3.H2O/c1-15(16-8-10-18(11-9-16)26(28)29)22-12-4-7-21(27)25-24-14-17-13-23-20-6-3-2-5-19(17)20;/h2-3,5-6,8-11,13-14,22-23H,1,4,7,12H2,(H,25,27);1H2/b24-14-;.
What are the key properties of N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate?
N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate has a molecular weight of 409.45 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1H-indol-3-ylmethylideneamino]-4-[1-(4-nitrophenyl)ethenylamino]butanamide;hydrate is sourced from PubChem (CID 135829797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).