ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate

C27H21ClN2O5 — CID 70099059

About ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate

ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate (PubChem CID 70099059) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate
• PubChem CID: 70099059
• Molecular Formula: C27H21ClN2O5
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.11
• IUPAC Name: ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2ccc(OCc3ccc(C#N)cc3)cc2c1Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C27H21ClN2O5/c1-2-32-27(31)26-21(9-18-10-24-25(12-22(18)28)35-15-34-24)20-11-19(7-8-23(20)30-26)33-14-17-5-3-16(13-29)4-6-17/h3-8,10-12,30H,2,9,14-15H2,1H3
• InChIKey: KCFGPVTUNVCQKD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 93.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate (CID 70099059) is ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCc3ccc(C#N)cc3)cc2c1Cc1cc2c(cc1Cl)OCO2.

What is the InChIKey of ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate?

The InChIKey is KCFGPVTUNVCQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c1-2-32-27(31)26-21(9-18-10-24-25(12-22(18)28)35-15-34-24)20-11-19(7-8-23(20)30-26)33-14-17-5-3-16(13-29)4-6-17/h3-8,10-12,30H,2,9,14-15H2,1H3.

What are the key properties of ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate?

ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate has a molecular weight of 488.93 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 70099059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).