hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate

C34H31FN4O4 — CID 44547479

IUPAChept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate
SMILESC=CCCCCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2cn[nH]c2cc1CC=C
InChIInChI=1S/C34H31FN4O4/c1-3-5-6-7-8-14-43-34(41)31-29(25-11-9-13-36-33(25)40)30-28(18-26(35)24-12-15-42-32(24)30)39(31)20-23-16-22-19-37-38-27(22)17-21(23)10-4-2/h3-4,9,11-13,15-19H,1-2,5-8,10,14,20H2,(H,36,40)(H,37,38)
InChIKeyUTSDTJGYLGYOIY-UHFFFAOYSA-N
MW578.64 g/mol
LogP7.44
Rot. Bonds12

About hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate

hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate (PubChem CID 44547479) has the molecular formula C34H31FN4O4 and a molecular weight of 578.64 g/mol. Its IUPAC name is hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Namehept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate
PubChem CID44547479
Molecular FormulaC34H31FN4O4
Molecular Weight578.64 g/mol
Exact Mass578.23
IUPAC Namehept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate
SMILESC=CCCCCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2cn[nH]c2cc1CC=C
InChIInChI=1S/C34H31FN4O4/c1-3-5-6-7-8-14-43-34(41)31-29(25-11-9-13-36-33(25)40)30-28(18-26(35)24-12-15-42-32(24)30)39(31)20-23-16-22-19-37-38-27(22)17-21(23)10-4-2/h3-4,9,11-13,15-19H,1-2,5-8,10,14,20H2,(H,36,40)(H,37,38)
InChIKeyUTSDTJGYLGYOIY-UHFFFAOYSA-N
XLogP7.44
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate?
The IUPAC name of hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate (CID 44547479) is hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate is C=CCCCCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2cn[nH]c2cc1CC=C.
What is the InChIKey of hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate?
The InChIKey is UTSDTJGYLGYOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4/c1-3-5-6-7-8-14-43-34(41)31-29(25-11-9-13-36-33(25)40)30-28(18-26(35)24-12-15-42-32(24)30)39(31)20-23-16-22-19-37-38-27(22)17-21(23)10-4-2/h3-4,9,11-13,15-19H,1-2,5-8,10,14,20H2,(H,36,40)(H,37,38).
What are the key properties of hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate?
hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl 4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(6-prop-2-enyl-1H-indazol-5-yl)methyl]furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 44547479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).