N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide

C16H17N5O2 — CID 135615647

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
SMILESC=C1NNC(=O)C1CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C16H17N5O2/c1-10-12(16(23)21-19-10)6-7-15(22)20-18-9-11-8-17-14-5-3-2-4-13(11)14/h2-5,8-9,12,17,19H,1,6-7H2,(H,20,22)(H,21,23)/b18-9+
InChIKeyIWWSGEHBBYHTTL-GIJQJNRQSA-N
MW311.34 g/mol
LogP1.16
Rot. Bonds5

About N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide

N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide (PubChem CID 135615647) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
PubChem CID135615647
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
SMILESC=C1NNC(=O)C1CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C16H17N5O2/c1-10-12(16(23)21-19-10)6-7-15(22)20-18-9-11-8-17-14-5-3-2-4-13(11)14/h2-5,8-9,12,17,19H,1,6-7H2,(H,20,22)(H,21,23)/b18-9+
InChIKeyIWWSGEHBBYHTTL-GIJQJNRQSA-N
XLogP1.16
TPSA98.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 135679266
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 4220480
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
1-hydroxy-3-(1H-indol-3-ylmethylideneamino)urea
CID 137212579
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
CID 172933261
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-(1H-indol-3-ylmethylideneamino)cyclobutanecarboxamide
CID 154480630
N-(1H-indol-3-ylmethylideneamino)-3-(4-methylpiperazin-1-yl)propanamide
CID 790904
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-methyloxamide
CID 135814043

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide (CID 135615647) is N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide is C=C1NNC(=O)C1CCC(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The InChIKey is IWWSGEHBBYHTTL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10-12(16(23)21-19-10)6-7-15(22)20-18-9-11-8-17-14-5-3-2-4-13(11)14/h2-5,8-9,12,17,19H,1,6-7H2,(H,20,22)(H,21,23)/b18-9+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide has a molecular weight of 311.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide is sourced from PubChem (CID 135615647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).