ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate

C29H24N2O9S — CID 10460787

About ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate

ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate (PubChem CID 10460787) has the molecular formula C29H24N2O9S and a molecular weight of 576.58 g/mol. Its IUPAC name is ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate
• PubChem CID: 10460787
• Molecular Formula: C29H24N2O9S
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.12
• IUPAC Name: ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1c(/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
• InChI: InChI=1S/C29H24N2O9S/c1-3-38-29(32)14-11-22-23-16-20(37-2)10-13-25(23)30(41(35,36)21-7-5-4-6-8-21)24(22)12-9-19-15-27-28(40-18-39-27)17-26(19)31(33)34/h4-17H,3,18H2,1-2H3/b12-9+,14-11+
• InChIKey: HVNACJOECPAHCG-JZAGDRGGSA-N
• XLogP: 5.27
• TPSA: 136.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate (CID 10460787) is ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12.

What is the InChIKey of ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate?

The InChIKey is HVNACJOECPAHCG-JZAGDRGGSA-N. The full InChI is InChI=1S/C29H24N2O9S/c1-3-38-29(32)14-11-22-23-16-20(37-2)10-13-25(23)30(41(35,36)21-7-5-4-6-8-21)24(22)12-9-19-15-27-28(40-18-39-27)17-26(19)31(33)34/h4-17H,3,18H2,1-2H3/b12-9+,14-11+.

What are the key properties of ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate?

ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate has a molecular weight of 576.58 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate is sourced from PubChem (CID 10460787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).