5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide

C35H28BrN3O5 — CID 163212551

About 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide

5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 163212551) has the molecular formula C35H28BrN3O5 and a molecular weight of 650.53 g/mol. Its IUPAC name is 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 163212551
• Molecular Formula: C35H28BrN3O5
• Molecular Weight: 650.53 g/mol
• Exact Mass: 649.12
• IUPAC Name: 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)c1cc(=O)c2c(Oc3ccc(Br)cc3)cccc2o1
• InChI: InChI=1S/C35H28BrN3O5/c36-24-13-15-25(16-14-24)43-30-11-6-12-31-33(30)29(40)20-32(44-31)35(42)39-28(19-22-7-2-1-3-8-22)34(41)37-18-17-23-21-38-27-10-5-4-9-26(23)27/h1-16,20-21,28,38H,17-19H2,(H,37,41)(H,39,42)/t28-/m0/s1
• InChIKey: PERJPCIBGIPVEW-NDEPHWFRSA-N
• XLogP: 6.53
• TPSA: 113.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.53
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide (CID 163212551) is 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)c1cc(=O)c2c(Oc3ccc(Br)cc3)cccc2o1.

What is the InChIKey of 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is PERJPCIBGIPVEW-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H28BrN3O5/c36-24-13-15-25(16-14-24)43-30-11-6-12-31-33(30)29(40)20-32(44-31)35(42)39-28(19-22-7-2-1-3-8-22)34(41)37-18-17-23-21-38-27-10-5-4-9-26(23)27/h1-16,20-21,28,38H,17-19H2,(H,37,41)(H,39,42)/t28-/m0/s1.

What are the key properties of 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide?

5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 650.53 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenoxy)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 163212551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).