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

C32H22ClFN4O4 — CID 73057986

IUPAC1-phenylethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCC(OC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl)c1ccccc1
InChIInChI=1S/C32H22ClFN4O4/c1-17(18-6-3-2-4-7-18)42-32(40)29-27(21-8-5-10-35-31(21)39)28-26(14-23(34)20-9-11-41-30(20)28)38(29)15-19-12-24-25(13-22(19)33)37-16-36-24/h2-14,16-17H,15H2,1H3,(H,35,39)(H,36,37)
InChIKeyDNGNKGNQDDZWGP-UHFFFAOYSA-N
MW581.00 g/mol
LogP7.38
Rot. Bonds6

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

1-phenylethyl 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 73057986) has the molecular formula C32H22ClFN4O4 and a molecular weight of 581.00 g/mol. Its IUPAC name is 1-phenylethyl 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 Name1-phenylethyl 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 CID73057986
Molecular FormulaC32H22ClFN4O4
Molecular Weight581.00 g/mol
Exact Mass580.13
IUPAC Name1-phenylethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
SMILESCC(OC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl)c1ccccc1
InChIInChI=1S/C32H22ClFN4O4/c1-17(18-6-3-2-4-7-18)42-32(40)29-27(21-8-5-10-35-31(21)39)28-26(14-23(34)20-9-11-41-30(20)28)38(29)15-19-12-24-25(13-22(19)33)37-16-36-24/h2-14,16-17H,15H2,1H3,(H,35,39)(H,36,37)
InChIKeyDNGNKGNQDDZWGP-UHFFFAOYSA-N
XLogP7.38
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 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 1-phenylethyl 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 73057986) is 1-phenylethyl 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 1-phenylethyl 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 1-phenylethyl 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 CC(OC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]cnc2cc1Cl)c1ccccc1.
What is the InChIKey of 1-phenylethyl 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 DNGNKGNQDDZWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClFN4O4/c1-17(18-6-3-2-4-7-18)42-32(40)29-27(21-8-5-10-35-31(21)39)28-26(14-23(34)20-9-11-41-30(20)28)38(29)15-19-12-24-25(13-22(19)33)37-16-36-24/h2-14,16-17H,15H2,1H3,(H,35,39)(H,36,37).
What are the key properties of 1-phenylethyl 6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?
1-phenylethyl 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 581.00 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 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 73057986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).