[5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate

C33H30Cl2N4O5 — CID 67211891

About [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate

[5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 67211891) has the molecular formula C33H30Cl2N4O5 and a molecular weight of 633.53 g/mol. Its IUPAC name is [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate
• PubChem CID: 67211891
• Molecular Formula: C33H30Cl2N4O5
• Molecular Weight: 633.53 g/mol
• Exact Mass: 632.16
• IUPAC Name: [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate
• SMILES: COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccc4c(c3)CC(OC(C)=O)C4)NC(=O)/C=C/c3cccc(Cl)c3)[nH]c2Cl)cc1
• InChI: InChI=1S/C33H30Cl2N4O5/c1-19(40)44-27-17-23-8-6-21(14-24(23)18-27)16-28(37-29(41)13-7-20-4-3-5-25(34)15-20)32-38-30(31(35)39-32)22-9-11-26(12-10-22)36-33(42)43-2/h3-15,27-28H,16-18H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)/b13-7+/t27?,28-/m0/s1
• InChIKey: JXMMBDAGBAPWJS-HIWFVWPQSA-N
• XLogP: 6.71
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.53
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate?

The IUPAC name of [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate (CID 67211891) is [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate.

What is the SMILES notation for [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate?

The canonical SMILES for [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccc4c(c3)CC(OC(C)=O)C4)NC(=O)/C=C/c3cccc(Cl)c3)[nH]c2Cl)cc1.

What is the InChIKey of [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate?

The InChIKey is JXMMBDAGBAPWJS-HIWFVWPQSA-N. The full InChI is InChI=1S/C33H30Cl2N4O5/c1-19(40)44-27-17-23-8-6-21(14-24(23)18-27)16-28(37-29(41)13-7-20-4-3-5-25(34)15-20)32-38-30(31(35)39-32)22-9-11-26(12-10-22)36-33(42)43-2/h3-15,27-28H,16-18H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)/b13-7+/t27?,28-/m0/s1.

What are the key properties of [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate?

[5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 633.53 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 67211891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).