ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate

C24H25FN2O4S — CID 86636091

IUPACethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c2n(c3ccccc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C24H25FN2O4S/c1-3-31-24(28)15-13-21-20-6-4-5-7-22(20)27-16-18(10-14-23(21)27)26(2)32(29,30)19-11-8-17(25)9-12-19/h4-9,11-13,15,18H,3,10,14,16H2,1-2H3/b15-13+
InChIKeyAASPTJSYFPKFRO-FYWRMAATSA-N
MW456.54 g/mol
LogP3.99
Rot. Bonds6

About ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate

ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate (PubChem CID 86636091) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate
PubChem CID86636091
Molecular FormulaC24H25FN2O4S
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC Nameethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c2n(c3ccccc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C24H25FN2O4S/c1-3-31-24(28)15-13-21-20-6-4-5-7-22(20)27-16-18(10-14-23(21)27)26(2)32(29,30)19-11-8-17(25)9-12-19/h4-9,11-13,15,18H,3,10,14,16H2,1-2H3/b15-13+
InChIKeyAASPTJSYFPKFRO-FYWRMAATSA-N
XLogP3.99
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate (CID 86636091) is ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate is CCOC(=O)/C=C/c1c2n(c3ccccc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate?
The InChIKey is AASPTJSYFPKFRO-FYWRMAATSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-3-31-24(28)15-13-21-20-6-4-5-7-22(20)27-16-18(10-14-23(21)27)26(2)32(29,30)19-11-8-17(25)9-12-19/h4-9,11-13,15,18H,3,10,14,16H2,1-2H3/b15-13+.
What are the key properties of ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate?
ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate has a molecular weight of 456.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate is sourced from PubChem (CID 86636091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).