2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C26H27FN2O5 — CID 67205799

IUPAC2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C26H27FN2O5/c1-2-20(26(31)32)29-21-7-5-16(27)12-18(21)19-13-17(6-8-22(19)29)28-25(30)10-4-15-3-9-23-24(11-15)34-14-33-23/h3,5,7,9,11-12,17,20H,2,4,6,8,10,13-14H2,1H3,(H,28,30)(H,31,32)
InChIKeyIPZORYQSACGEBP-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.15
Rot. Bonds7

About 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205799) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205799
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C26H27FN2O5/c1-2-20(26(31)32)29-21-7-5-16(27)12-18(21)19-13-17(6-8-22(19)29)28-25(30)10-4-15-3-9-23-24(11-15)34-14-33-23/h3,5,7,9,11-12,17,20H,2,4,6,8,10,13-14H2,1H3,(H,28,30)(H,31,32)
InChIKeyIPZORYQSACGEBP-UHFFFAOYSA-N
XLogP4.15
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204841
2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206278
2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206699
2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205486
2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205948
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67427000
2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206539
2-[6-fluoro-3-[(2-phenoxyacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204857
2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205261
2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811406
2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205117
2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67207257

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205799) is 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is IPZORYQSACGEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-2-20(26(31)32)29-21-7-5-16(27)12-18(21)19-13-17(6-8-22(19)29)28-25(30)10-4-15-3-9-23-24(11-15)34-14-33-23/h3,5,7,9,11-12,17,20H,2,4,6,8,10,13-14H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 466.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).