2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide

C19H18N4O3 — CID 135517021

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
SMILESCc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O3/c1-12-15(14-4-2-3-5-16(14)22-12)9-21-23-19(24)10-20-13-6-7-17-18(8-13)26-11-25-17/h2-9,20,22H,10-11H2,1H3,(H,23,24)/b21-9-
InChIKeyWJZKZBJPEOMXAJ-NKVSQWTQSA-N
MW350.38 g/mol
LogP2.77
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide (PubChem CID 135517021) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
PubChem CID135517021
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
SMILESCc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O3/c1-12-15(14-4-2-3-5-16(14)22-12)9-21-23-19(24)10-20-13-6-7-17-18(8-13)26-11-25-17/h2-9,20,22H,10-11H2,1H3,(H,23,24)/b21-9-
InChIKeyWJZKZBJPEOMXAJ-NKVSQWTQSA-N
XLogP2.77
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide (CID 135517021) is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide is Cc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?
The InChIKey is WJZKZBJPEOMXAJ-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-15(14-4-2-3-5-16(14)22-12)9-21-23-19(24)10-20-13-6-7-17-18(8-13)26-11-25-17/h2-9,20,22H,10-11H2,1H3,(H,23,24)/b21-9-.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide has a molecular weight of 350.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 135517021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).