2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C26H29FN2O5S — CID 67206278

IUPAC2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1ccc(S(C)(=O)=O)cc1)CC2
InChIInChI=1S/C26H29FN2O5S/c1-3-22(26(31)32)29-23-11-7-17(27)14-20(23)21-15-18(8-12-24(21)29)28-25(30)13-6-16-4-9-19(10-5-16)35(2,33)34/h4-5,7,9-11,14,18,22H,3,6,8,12-13,15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyTZLAHQKSRHRHQP-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.83
Rot. Bonds8

About 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67206278) has the molecular formula C26H29FN2O5S and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67206278
Molecular FormulaC26H29FN2O5S
Molecular Weight500.59 g/mol
Exact Mass500.18
IUPAC Name2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1ccc(S(C)(=O)=O)cc1)CC2
InChIInChI=1S/C26H29FN2O5S/c1-3-22(26(31)32)29-23-11-7-17(27)14-20(23)21-15-18(8-12-24(21)29)28-25(30)13-6-16-4-9-19(10-5-16)35(2,33)34/h4-5,7,9-11,14,18,22H,3,6,8,12-13,15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyTZLAHQKSRHRHQP-UHFFFAOYSA-N
XLogP3.83
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67206278) is 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1ccc(S(C)(=O)=O)cc1)CC2.
What is the InChIKey of 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is TZLAHQKSRHRHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S/c1-3-22(26(31)32)29-23-11-7-17(27)14-20(23)21-15-18(8-12-24(21)29)28-25(30)13-6-16-4-9-19(10-5-16)35(2,33)34/h4-5,7,9-11,14,18,22H,3,6,8,12-13,15H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 500.59 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67206278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).