1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H27N3O4 — CID 161233232

About 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 161233232) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 161233232
• Molecular Formula: C31H27N3O4
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.20
• IUPAC Name: 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)Cc2nccn21)c1ccccc1
• InChI: InChI=1S/C31H27N3O4/c1-20(21-5-3-2-4-6-21)38-30(37)33-28-26(19-27-32-17-18-34(27)28)24-9-7-22(8-10-24)23-11-13-25(14-12-23)31(15-16-31)29(35)36/h2-14,17-18,20H,15-16,19H2,1H3,(H,33,37)(H,35,36)
• InChIKey: UZAMOZPLHXRLTN-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 161233232) is 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)NC1=C(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)Cc2nccn21)c1ccccc1.

What is the InChIKey of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is UZAMOZPLHXRLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-20(21-5-3-2-4-6-21)38-30(37)33-28-26(19-27-32-17-18-34(27)28)24-9-7-22(8-10-24)23-11-13-25(14-12-23)31(15-16-31)29(35)36/h2-14,17-18,20H,15-16,19H2,1H3,(H,33,37)(H,35,36).

What are the key properties of 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 161233232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).