(3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

C30H25N3O3 — CID 95180978

IUPAC(3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESCc1c(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C30H25N3O3/c1-20-25(24-13-7-8-14-26(24)33(20)18-21-9-3-2-4-10-21)17-31-32-30(34)29-19-35-27-15-22-11-5-6-12-23(22)16-28(27)36-29/h2-17,29H,18-19H2,1H3,(H,32,34)/b31-17-/t29-/m1/s1
InChIKeySGKZGCCILHFTOX-UBESYEFQSA-N
MW475.55 g/mol
LogP5.44
Rot. Bonds5

About (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

(3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (PubChem CID 95180978) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
PubChem CID95180978
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name(3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESCc1c(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C30H25N3O3/c1-20-25(24-13-7-8-14-26(24)33(20)18-21-9-3-2-4-10-21)17-31-32-30(34)29-19-35-27-15-22-11-5-6-12-23(22)16-28(27)36-29/h2-17,29H,18-19H2,1H3,(H,32,34)/b31-17-/t29-/m1/s1
InChIKeySGKZGCCILHFTOX-UBESYEFQSA-N
XLogP5.44
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (CID 95180978) is (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is Cc1c(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The InChIKey is SGKZGCCILHFTOX-UBESYEFQSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-20-25(24-13-7-8-14-26(24)33(20)18-21-9-3-2-4-10-21)17-31-32-30(34)29-19-35-27-15-22-11-5-6-12-23(22)16-28(27)36-29/h2-17,29H,18-19H2,1H3,(H,32,34)/b31-17-/t29-/m1/s1.
What are the key properties of (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
(3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is sourced from PubChem (CID 95180978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).