N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide

C28H27Br2N3O2 — CID 6262375

IUPACN-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
SMILESCc1c(Br)cc(C(C)C)c(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)c1Br
InChIInChI=1S/C28H27Br2N3O2/c1-18(2)23-13-24(29)19(3)27(30)28(23)35-17-26(34)32-31-14-21-16-33(15-20-9-5-4-6-10-20)25-12-8-7-11-22(21)25/h4-14,16,18H,15,17H2,1-3H3,(H,32,34)/b31-14-
InChIKeyNOHGVOBSGVBRAI-AQLQTECXSA-N
MW597.35 g/mol
LogP7.18
Rot. Bonds8

About N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide

N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide (PubChem CID 6262375) has the molecular formula C28H27Br2N3O2 and a molecular weight of 597.35 g/mol. Its IUPAC name is N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
PubChem CID6262375
Molecular FormulaC28H27Br2N3O2
Molecular Weight597.35 g/mol
Exact Mass595.05
IUPAC NameN-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
SMILESCc1c(Br)cc(C(C)C)c(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)c1Br
InChIInChI=1S/C28H27Br2N3O2/c1-18(2)23-13-24(29)19(3)27(30)28(23)35-17-26(34)32-31-14-21-16-33(15-20-9-5-4-6-10-20)25-12-8-7-11-22(21)25/h4-14,16,18H,15,17H2,1-3H3,(H,32,34)/b31-14-
InChIKeyNOHGVOBSGVBRAI-AQLQTECXSA-N
XLogP7.18
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.35
LogP ≤ 57.18
H-Bond Donors ≤ 51
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-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide (CID 6262375) is N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide is Cc1c(Br)cc(C(C)C)c(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)c1Br.
What is the InChIKey of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide?
The InChIKey is NOHGVOBSGVBRAI-AQLQTECXSA-N. The full InChI is InChI=1S/C28H27Br2N3O2/c1-18(2)23-13-24(29)19(3)27(30)28(23)35-17-26(34)32-31-14-21-16-33(15-20-9-5-4-6-10-20)25-12-8-7-11-22(21)25/h4-14,16,18H,15,17H2,1-3H3,(H,32,34)/b31-14-.
What are the key properties of N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide?
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide has a molecular weight of 597.35 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 6262375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).