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

C25H25Cl2FN2O3 — CID 67205948

IUPAC2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1c(Cl)cccc1Cl)CC2
InChIInChI=1S/C25H25Cl2FN2O3/c1-2-21(25(32)33)30-22-9-6-14(28)12-17(22)18-13-15(7-10-23(18)30)29-24(31)11-8-16-19(26)4-3-5-20(16)27/h3-6,9,12,15,21H,2,7-8,10-11,13H2,1H3,(H,29,31)(H,32,33)/t15-,21?/m0/s1
InChIKeyGWPIXDUROWEPTC-ZDGMYTEDSA-N
MW491.39 g/mol
LogP5.73
Rot. Bonds7

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

2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205948) has the molecular formula C25H25Cl2FN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205948
Molecular FormulaC25H25Cl2FN2O3
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1c(Cl)cccc1Cl)CC2
InChIInChI=1S/C25H25Cl2FN2O3/c1-2-21(25(32)33)30-22-9-6-14(28)12-17(22)18-13-15(7-10-23(18)30)29-24(31)11-8-16-19(26)4-3-5-20(16)27/h3-6,9,12,15,21H,2,7-8,10-11,13H2,1H3,(H,29,31)(H,32,33)/t15-,21?/m0/s1
InChIKeyGWPIXDUROWEPTC-ZDGMYTEDSA-N
XLogP5.73
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205948) is 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)CCc1c(Cl)cccc1Cl)CC2.
What is the InChIKey of 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is GWPIXDUROWEPTC-ZDGMYTEDSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O3/c1-2-21(25(32)33)30-22-9-6-14(28)12-17(22)18-13-15(7-10-23(18)30)29-24(31)11-8-16-19(26)4-3-5-20(16)27/h3-6,9,12,15,21H,2,7-8,10-11,13H2,1H3,(H,29,31)(H,32,33)/t15-,21?/m0/s1.
What are the key properties of 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 491.39 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).