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

C20H19FN2O4S — CID 11545850

IUPAC2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C20H19FN2O4S/c21-13-5-8-15(9-6-13)28(26,27)22-14-7-10-19-17(11-14)16-3-1-2-4-18(16)23(19)12-20(24)25/h1-6,8-9,14,22H,7,10-12H2,(H,24,25)/t14-/m1/s1
InChIKeyNONWUVBJQKYHHO-CQSZACIVSA-N
MW402.45 g/mol
LogP2.70
Rot. Bonds5

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

2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 11545850) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID11545850
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C20H19FN2O4S/c21-13-5-8-15(9-6-13)28(26,27)22-14-7-10-19-17(11-14)16-3-1-2-4-18(16)23(19)12-20(24)25/h1-6,8-9,14,22H,7,10-12H2,(H,24,25)/t14-/m1/s1
InChIKeyNONWUVBJQKYHHO-CQSZACIVSA-N
XLogP2.70
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 11545850) is 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is NONWUVBJQKYHHO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c21-13-5-8-15(9-6-13)28(26,27)22-14-7-10-19-17(11-14)16-3-1-2-4-18(16)23(19)12-20(24)25/h1-6,8-9,14,22H,7,10-12H2,(H,24,25)/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 11545850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).