ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate

C23H25FN2O4S — CID 141187924

IUPACethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
SMILESCCOC(=O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H25FN2O4S/c1-2-30-23(27)13-14-26-21-6-4-3-5-19(21)20-15-17(9-12-22(20)26)25-31(28,29)18-10-7-16(24)8-11-18/h3-8,10-11,17,25H,2,9,12-15H2,1H3/t17-/m1/s1
InChIKeyIUMYMQPNRWYIQO-QGZVFWFLSA-N
MW444.53 g/mol
LogP3.57
Rot. Bonds7

About ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate

ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate (PubChem CID 141187924) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
PubChem CID141187924
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Nameethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
SMILESCCOC(=O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H25FN2O4S/c1-2-30-23(27)13-14-26-21-6-4-3-5-19(21)20-15-17(9-12-22(20)26)25-31(28,29)18-10-7-16(24)8-11-18/h3-8,10-11,17,25H,2,9,12-15H2,1H3/t17-/m1/s1
InChIKeyIUMYMQPNRWYIQO-QGZVFWFLSA-N
XLogP3.57
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate?
The IUPAC name of ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate (CID 141187924) is ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate is CCOC(=O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate?
The InChIKey is IUMYMQPNRWYIQO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-2-30-23(27)13-14-26-21-6-4-3-5-19(21)20-15-17(9-12-22(20)26)25-31(28,29)18-10-7-16(24)8-11-18/h3-8,10-11,17,25H,2,9,12-15H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate?
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate has a molecular weight of 444.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate is sourced from PubChem (CID 141187924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).