2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C25H26ClFN2O3 — CID 66811899

IUPAC2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCCCN(C(=O)Cc1ccc(Cl)cc1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C25H26ClFN2O3/c1-2-11-28(24(30)12-16-3-5-17(26)6-4-16)19-8-10-23-21(14-19)20-13-18(27)7-9-22(20)29(23)15-25(31)32/h3-7,9,13,19H,2,8,10-12,14-15H2,1H3,(H,31,32)
InChIKeyBTHMDCJJWSCWIU-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.86
Rot. Bonds7

About 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811899) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811899
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCCCN(C(=O)Cc1ccc(Cl)cc1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C25H26ClFN2O3/c1-2-11-28(24(30)12-16-3-5-17(26)6-4-16)19-8-10-23-21(14-19)20-13-18(27)7-9-22(20)29(23)15-25(31)32/h3-7,9,13,19H,2,8,10-12,14-15H2,1H3,(H,31,32)
InChIKeyBTHMDCJJWSCWIU-UHFFFAOYSA-N
XLogP4.86
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811638
2-[(3S)-3-[ethyl(3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024058
2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67426472
2-[6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812109
2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404797
2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811559
ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123612912
2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25026228
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404597
2-[6-fluoro-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811952
2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 71293627

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811899) is 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CCCN(C(=O)Cc1ccc(Cl)cc1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is BTHMDCJJWSCWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-2-11-28(24(30)12-16-3-5-17(26)6-4-16)19-8-10-23-21(14-19)20-13-18(27)7-9-22(20)29(23)15-25(31)32/h3-7,9,13,19H,2,8,10-12,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 456.95 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).