2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C22H21FN2O3 — CID 25024636

IUPAC2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)Cc1ccccc1)CC2
InChIInChI=1S/C22H21FN2O3/c23-15-6-8-19-17(11-15)18-12-16(7-9-20(18)25(19)13-22(27)28)24-21(26)10-14-4-2-1-3-5-14/h1-6,8,11,16H,7,9-10,12-13H2,(H,24,26)(H,27,28)/t16-/m1/s1
InChIKeyIITNLJJMIZOVJT-MRXNPFEDSA-N
MW380.42 g/mol
LogP3.08
Rot. Bonds5

About 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 25024636) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID25024636
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)Cc1ccccc1)CC2
InChIInChI=1S/C22H21FN2O3/c23-15-6-8-19-17(11-15)18-12-16(7-9-20(18)25(19)13-22(27)28)24-21(26)10-14-4-2-1-3-5-14/h1-6,8,11,16H,7,9-10,12-13H2,(H,24,26)(H,27,28)/t16-/m1/s1
InChIKeyIITNLJJMIZOVJT-MRXNPFEDSA-N
XLogP3.08
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.08
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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Related Compounds

2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25026228
2-[6-fluoro-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811952
2-[6-fluoro-3-[3-(2-hydroxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812020
2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812264
2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811814
2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811974
2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811637
2-[(3R)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53467578
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-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811938
2-[3-(3-methylbutanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811578
2-[(3R)-3-benzamido-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812101

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 25024636) is 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)Cc1ccccc1)CC2.
What is the InChIKey of 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is IITNLJJMIZOVJT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-15-6-8-19-17(11-15)18-12-16(7-9-20(18)25(19)13-22(27)28)24-21(26)10-14-4-2-1-3-5-14/h1-6,8,11,16H,7,9-10,12-13H2,(H,24,26)(H,27,28)/t16-/m1/s1.
What are the key properties of 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 380.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 25024636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).