2-(prop-2-enylamino)ethyl 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

C32H28FN5O4 — CID 58371547

IUPAC2-(prop-2-enylamino)ethyl 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=CCNCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2cn[nH]c2cc1CC=C
InChIInChI=1S/C32H28FN5O4/c1-3-6-19-15-25-20(17-36-37-25)14-21(19)18-38-26-16-24(33)22-8-12-41-30(22)28(26)27(23-7-5-10-35-31(23)39)29(38)32(40)42-13-11-34-9-4-2/h3-5,7-8,10,12,14-17,34H,1-2,6,9,11,13,18H2,(H,35,39)(H,36,37)
InChIKeyFWEKVLIZQJLJLH-UHFFFAOYSA-N
MW565.61 g/mol
LogP5.47
Rot. Bonds11

About 2-(prop-2-enylamino)ethyl 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

2-(prop-2-enylamino)ethyl 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 58371547) has the molecular formula C32H28FN5O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is 2-(prop-2-enylamino)ethyl 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 Name2-(prop-2-enylamino)ethyl 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 CID58371547
Molecular FormulaC32H28FN5O4
Molecular Weight565.61 g/mol
Exact Mass565.21
IUPAC Name2-(prop-2-enylamino)ethyl 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=CCNCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2cn[nH]c2cc1CC=C
InChIInChI=1S/C32H28FN5O4/c1-3-6-19-15-25-20(17-36-37-25)14-21(19)18-38-26-16-24(33)22-8-12-41-30(22)28(26)27(23-7-5-10-35-31(23)39)29(38)32(40)42-13-11-34-9-4-2/h3-5,7-8,10,12,14-17,34H,1-2,6,9,11,13,18H2,(H,35,39)(H,36,37)
InChIKeyFWEKVLIZQJLJLH-UHFFFAOYSA-N
XLogP5.47
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-(prop-2-enylamino)ethyl 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 2-(prop-2-enylamino)ethyl 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 58371547) is 2-(prop-2-enylamino)ethyl 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 2-(prop-2-enylamino)ethyl 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 2-(prop-2-enylamino)ethyl 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=CCNCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2cn[nH]c2cc1CC=C.
What is the InChIKey of 2-(prop-2-enylamino)ethyl 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 FWEKVLIZQJLJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4/c1-3-6-19-15-25-20(17-36-37-25)14-21(19)18-38-26-16-24(33)22-8-12-41-30(22)28(26)27(23-7-5-10-35-31(23)39)29(38)32(40)42-13-11-34-9-4-2/h3-5,7-8,10,12,14-17,34H,1-2,6,9,11,13,18H2,(H,35,39)(H,36,37).
What are the key properties of 2-(prop-2-enylamino)ethyl 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?
2-(prop-2-enylamino)ethyl 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 565.61 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)ethyl 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 58371547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).