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

C22H23FN2O4S — CID 14687304

IUPACmethyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
SMILESCOC(=O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H23FN2O4S/c1-29-22(26)12-13-25-20-5-3-2-4-18(20)19-14-16(8-11-21(19)25)24-30(27,28)17-9-6-15(23)7-10-17/h2-7,9-10,16,24H,8,11-14H2,1H3
InChIKeyFKNPQDBLZRRRJU-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.18
Rot. Bonds6

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

methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate (PubChem CID 14687304) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
PubChem CID14687304
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Namemethyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
SMILESCOC(=O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H23FN2O4S/c1-29-22(26)12-13-25-20-5-3-2-4-18(20)19-14-16(8-11-21(19)25)24-30(27,28)17-9-6-15(23)7-10-17/h2-7,9-10,16,24H,8,11-14H2,1H3
InChIKeyFKNPQDBLZRRRJU-UHFFFAOYSA-N
XLogP3.18
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.18
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 methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate?
The IUPAC name of methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate (CID 14687304) is methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate is COC(=O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate?
The InChIKey is FKNPQDBLZRRRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-29-22(26)12-13-25-20-5-3-2-4-18(20)19-14-16(8-11-21(19)25)24-30(27,28)17-9-6-15(23)7-10-17/h2-7,9-10,16,24H,8,11-14H2,1H3.
What are the key properties of methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate?
methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate has a molecular weight of 430.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate is sourced from PubChem (CID 14687304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).