2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C24H24ClFN2O3 — CID 66812116

IUPAC2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1cccc(CCC(=O)NC2CCc3c(c4cc(F)cc(Cl)c4n3CC(=O)O)C2)c1
InChIInChI=1S/C24H24ClFN2O3/c1-14-3-2-4-15(9-14)5-8-22(29)27-17-6-7-21-18(12-17)19-10-16(26)11-20(25)24(19)28(21)13-23(30)31/h2-4,9-11,17H,5-8,12-13H2,1H3,(H,27,29)(H,30,31)
InChIKeyQIERSVBYOHBKTJ-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.43
Rot. Bonds6

About 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66812116) has the molecular formula C24H24ClFN2O3 and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66812116
Molecular FormulaC24H24ClFN2O3
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Name2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1cccc(CCC(=O)NC2CCc3c(c4cc(F)cc(Cl)c4n3CC(=O)O)C2)c1
InChIInChI=1S/C24H24ClFN2O3/c1-14-3-2-4-15(9-14)5-8-22(29)27-17-6-7-21-18(12-17)19-10-16(26)11-20(25)24(19)28(21)13-23(30)31/h2-4,9-11,17H,5-8,12-13H2,1H3,(H,27,29)(H,30,31)
InChIKeyQIERSVBYOHBKTJ-UHFFFAOYSA-N
XLogP4.43
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811818
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-[8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811744
2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811743
2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812018
2-[8-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812069
2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812264
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
2-[6-fluoro-3-[3-(2-hydroxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812020
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811984
2-[(3R)-8-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812249
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66812116) is 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is Cc1cccc(CCC(=O)NC2CCc3c(c4cc(F)cc(Cl)c4n3CC(=O)O)C2)c1.
What is the InChIKey of 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is QIERSVBYOHBKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3/c1-14-3-2-4-15(9-14)5-8-22(29)27-17-6-7-21-18(12-17)19-10-16(26)11-20(25)24(19)28(21)13-23(30)31/h2-4,9-11,17H,5-8,12-13H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 442.92 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-6-fluoro-3-[3-(3-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66812116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).