2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

C31H31BrN4O4 — CID 70033191

IUPAC2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccccc2C(=O)NCCCc2c[nH]c3ccccc23)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C31H31BrN4O4/c32-24-11-13-25(14-12-24)36-19-21(16-29(37)38)18-35(31(36)40)20-23-6-1-2-9-27(23)30(39)33-15-5-7-22-17-34-28-10-4-3-8-26(22)28/h1-4,6,8-14,17,21,34H,5,7,15-16,18-20H2,(H,33,39)(H,37,38)
InChIKeySKJGAVRUOOUVIY-UHFFFAOYSA-N
MW603.52 g/mol
LogP5.83
Rot. Bonds10

About 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 70033191) has the molecular formula C31H31BrN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID70033191
Molecular FormulaC31H31BrN4O4
Molecular Weight603.52 g/mol
Exact Mass602.15
IUPAC Name2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccccc2C(=O)NCCCc2c[nH]c3ccccc23)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C31H31BrN4O4/c32-24-11-13-25(14-12-24)36-19-21(16-29(37)38)18-35(31(36)40)20-23-6-1-2-9-27(23)30(39)33-15-5-7-22-17-34-28-10-4-3-8-26(22)28/h1-4,6,8-14,17,21,34H,5,7,15-16,18-20H2,(H,33,39)(H,37,38)
InChIKeySKJGAVRUOOUVIY-UHFFFAOYSA-N
XLogP5.83
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 70033191) is 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CN(Cc2ccccc2C(=O)NCCCc2c[nH]c3ccccc23)C(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is SKJGAVRUOOUVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O4/c32-24-11-13-25(14-12-24)36-19-21(16-29(37)38)18-35(31(36)40)20-23-6-1-2-9-27(23)30(39)33-15-5-7-22-17-34-28-10-4-3-8-26(22)28/h1-4,6,8-14,17,21,34H,5,7,15-16,18-20H2,(H,33,39)(H,37,38).
What are the key properties of 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 603.52 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 70033191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).