N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide

C19H17N3O3 — CID 6870794

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide
SMILESO=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O3/c23-19(8-6-14-11-20-16-4-2-1-3-15(14)16)22-21-10-13-5-7-17-18(9-13)25-12-24-17/h1-5,7,9-11,20H,6,8,12H2,(H,22,23)/b21-10+
InChIKeyVRVJCKHTHVSUIN-UFFVCSGVSA-N
MW335.36 g/mol
LogP2.98
Rot. Bonds5

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide (PubChem CID 6870794) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide
PubChem CID6870794
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide
SMILESO=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O3/c23-19(8-6-14-11-20-16-4-2-1-3-15(14)16)22-21-10-13-5-7-17-18(9-13)25-12-24-17/h1-5,7,9-11,20H,6,8,12H2,(H,22,23)/b21-10+
InChIKeyVRVJCKHTHVSUIN-UFFVCSGVSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide (CID 6870794) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide is O=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide?
The InChIKey is VRVJCKHTHVSUIN-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-19(8-6-14-11-20-16-4-2-1-3-15(14)16)22-21-10-13-5-7-17-18(9-13)25-12-24-17/h1-5,7,9-11,20H,6,8,12H2,(H,22,23)/b21-10+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide has a molecular weight of 335.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 6870794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).