N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide

C18H16BrN3O2 — CID 1048599

IUPACN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide
SMILESCc1cc2c(/N=N/C(=O)CCc3ccccc3)c(O)[nH]c2cc1Br
InChIInChI=1S/C18H16BrN3O2/c1-11-9-13-15(10-14(11)19)20-18(24)17(13)22-21-16(23)8-7-12-5-3-2-4-6-12/h2-6,9-10,20,24H,7-8H2,1H3/b22-21+
InChIKeyJWZYSSSDMRNIRZ-QURGRASLSA-N
MW386.25 g/mol
LogP5.19
Rot. Bonds4

About N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide

N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide (PubChem CID 1048599) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide
PubChem CID1048599
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC NameN-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide
SMILESCc1cc2c(/N=N/C(=O)CCc3ccccc3)c(O)[nH]c2cc1Br
InChIInChI=1S/C18H16BrN3O2/c1-11-9-13-15(10-14(11)19)20-18(24)17(13)22-21-16(23)8-7-12-5-3-2-4-6-12/h2-6,9-10,20,24H,7-8H2,1H3/b22-21+
InChIKeyJWZYSSSDMRNIRZ-QURGRASLSA-N
XLogP5.19
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.25
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide?
The IUPAC name of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide (CID 1048599) is N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide.
What is the SMILES notation for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide?
The canonical SMILES for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide is Cc1cc2c(/N=N/C(=O)CCc3ccccc3)c(O)[nH]c2cc1Br.
What is the InChIKey of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide?
The InChIKey is JWZYSSSDMRNIRZ-QURGRASLSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-11-9-13-15(10-14(11)19)20-18(24)17(13)22-21-16(23)8-7-12-5-3-2-4-6-12/h2-6,9-10,20,24H,7-8H2,1H3/b22-21+.
What are the key properties of N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide?
N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide has a molecular weight of 386.25 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-phenylpropanamide is sourced from PubChem (CID 1048599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).