2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid

C33H29N3O3 — CID 118069587

About 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid

2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid (PubChem CID 118069587) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid
• PubChem CID: 118069587
• Molecular Formula: C33H29N3O3
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid
• SMILES: CC(=O)/C(=C(/C)N)c1ccc2c(-c3cccc(CC(=O)O)c3)cn(C(c3ccccc3)c3ccccn3)c2c1
• InChI: InChI=1S/C33H29N3O3/c1-21(34)32(22(2)37)26-14-15-27-28(25-12-8-9-23(17-25)18-31(38)39)20-36(30(27)19-26)33(24-10-4-3-5-11-24)29-13-6-7-16-35-29/h3-17,19-20,33H,18,34H2,1-2H3,(H,38,39)/b32-21+
• InChIKey: YJXGOWLYVJVOFY-RUMWWMSVSA-N
• XLogP: 6.25
• TPSA: 98.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid (CID 118069587) is 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid is CC(=O)/C(=C(/C)N)c1ccc2c(-c3cccc(CC(=O)O)c3)cn(C(c3ccccc3)c3ccccn3)c2c1.

What is the InChIKey of 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid?

The InChIKey is YJXGOWLYVJVOFY-RUMWWMSVSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-21(34)32(22(2)37)26-14-15-27-28(25-12-8-9-23(17-25)18-31(38)39)20-36(30(27)19-26)33(24-10-4-3-5-11-24)29-13-6-7-16-35-29/h3-17,19-20,33H,18,34H2,1-2H3,(H,38,39)/b32-21+.

What are the key properties of 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid?

2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid has a molecular weight of 515.61 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 118069587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).