ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)

C50H54Br2N4O14 — CID 139093581

About ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)

ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate) (PubChem CID 139093581) has the molecular formula C50H54Br2N4O14 and a molecular weight of 1094.80 g/mol. Its IUPAC name is ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate).

Molecular Properties

• Compound Name: ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)
• PubChem CID: 139093581
• Molecular Formula: C50H54Br2N4O14
• Molecular Weight: 1094.80 g/mol
• Exact Mass: 1092.20
• IUPAC Name: ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)
• SMILES: CCOC(=O)C[C@@H]1Oc2ccc(Br)cc2[C@H](c2c[nH]c3ccccc23)[C@H]1[N+](=O)[O-].CCOC(=O)C[C@@H]1Oc2ccc(Br)cc2[C@H](c2c[nH]c3ccccc23)[C@H]1[N+](=O)[O-].CCOC(C)=O.CCOC(C)=O
• InChI: InChI=1S/2C21H19BrN2O5.2C4H8O2/c2*1-2-28-19(25)10-18-21(24(26)27)20(14-9-12(22)7-8-17(14)29-18)15-11-23-16-6-4-3-5-13(15)16;2*1-3-6-4(2)5/h2*3-9,11,18,20-21,23H,2,10H2,1H3;2*3H2,1-2H3/t2*18-,20+,21-;;/m00../s1
• InChIKey: BJXNBCKLYXMQIT-ZYCANKAXSA-N
• XLogP: 9.98
• TPSA: 241.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.80
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)?

The IUPAC name of ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate) (CID 139093581) is ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate).

What is the SMILES notation for ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)?

The canonical SMILES for ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate) is CCOC(=O)C[C@@H]1Oc2ccc(Br)cc2[C@H](c2c[nH]c3ccccc23)[C@H]1[N+](=O)[O-].CCOC(=O)C[C@@H]1Oc2ccc(Br)cc2[C@H](c2c[nH]c3ccccc23)[C@H]1[N+](=O)[O-].CCOC(C)=O.CCOC(C)=O.

What is the InChIKey of ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)?

The InChIKey is BJXNBCKLYXMQIT-ZYCANKAXSA-N. The full InChI is InChI=1S/2C21H19BrN2O5.2C4H8O2/c2*1-2-28-19(25)10-18-21(24(26)27)20(14-9-12(22)7-8-17(14)29-18)15-11-23-16-6-4-3-5-13(15)16;2*1-3-6-4(2)5/h2*3-9,11,18,20-21,23H,2,10H2,1H3;2*3H2,1-2H3/t2*18-,20+,21-;;/m00../s1.

What are the key properties of ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)?

ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate) has a molecular weight of 1094.80 g/mol, XLogP of 9.98, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate) is sourced from PubChem (CID 139093581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).