ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate

C26H18ClFN4O4 — CID 73057985

IUPACethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C26H18ClFN4O4/c1-2-35-26(34)23-21(15-4-3-6-29-25(15)33)22-20(10-17(28)14-5-7-36-24(14)22)32(23)11-13-8-18-19(9-16(13)27)31-12-30-18/h3-10,12H,2,11H2,1H3,(H,29,33)(H,30,31)
InChIKeyXFYCMUVJNNRVOV-UHFFFAOYSA-N
MW504.91 g/mol
LogP5.64
Rot. Bonds5

About ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate

ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (PubChem CID 73057985) has the molecular formula C26H18ClFN4O4 and a molecular weight of 504.91 g/mol. Its IUPAC name is ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
PubChem CID73057985
Molecular FormulaC26H18ClFN4O4
Molecular Weight504.91 g/mol
Exact Mass504.10
IUPAC Nameethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C26H18ClFN4O4/c1-2-35-26(34)23-21(15-4-3-6-29-25(15)33)22-20(10-17(28)14-5-7-36-24(14)22)32(23)11-13-8-18-19(9-16(13)27)31-12-30-18/h3-10,12H,2,11H2,1H3,(H,29,33)(H,30,31)
InChIKeyXFYCMUVJNNRVOV-UHFFFAOYSA-N
XLogP5.64
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.91
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The IUPAC name of ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (CID 73057985) is ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl.
What is the InChIKey of ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
The InChIKey is XFYCMUVJNNRVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O4/c1-2-35-26(34)23-21(15-4-3-6-29-25(15)33)22-20(10-17(28)14-5-7-36-24(14)22)32(23)11-13-8-18-19(9-16(13)27)31-12-30-18/h3-10,12H,2,11H2,1H3,(H,29,33)(H,30,31).
What are the key properties of ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate has a molecular weight of 504.91 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 73057985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).