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

C22H20ClFN2O4 — CID 25026617

IUPAC2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)COc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClFN2O4/c23-13-1-5-16(6-2-13)30-12-21(27)25-15-4-8-20-18(10-15)17-9-14(24)3-7-19(17)26(20)11-22(28)29/h1-3,5-7,9,15H,4,8,10-12H2,(H,25,27)(H,28,29)/t15-/m1/s1
InChIKeyHAUKDABBJZKIFZ-OAHLLOKOSA-N
MW430.86 g/mol
LogP3.57
Rot. Bonds6

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

2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 25026617) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID25026617
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Name2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)COc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClFN2O4/c23-13-1-5-16(6-2-13)30-12-21(27)25-15-4-8-20-18(10-15)17-9-14(24)3-7-19(17)26(20)11-22(28)29/h1-3,5-7,9,15H,4,8,10-12H2,(H,25,27)(H,28,29)/t15-/m1/s1
InChIKeyHAUKDABBJZKIFZ-OAHLLOKOSA-N
XLogP3.57
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid with MolForge

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Related Compounds

N-(9-ethyl-9H-carbazol-3-yl)-2-phenoxyacetamide
CID 1717907
2-[4-Acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid
CID 11682247
3-(4-Chlorophenoxy)-5-fluoro-2-methyl-1H-indole-1-acetic acid
CID 11688573
N-(9-ethylcarbazol-3-yl)-2-phenoxypropanamide
CID 3579545
Ethyl 2-[2-(4-chlorophenoxy)acetylamino]-3-indol-3-ylpropanoate
CID 4140463
2-(4-chloro-3,5-dimethylphenoxy)-N-(9-ethyl-9H-carbazol-3-yl)acetamide
CID 4611607
2-[3-(4-Chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid
CID 57402607
(2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90037779
2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 44534139
Antifungal C38
CID 86302354
9-[3-(4-Chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155537476
6-Chloro-9-[3-(4-chlorophenoxy)propyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155561348

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 25026617) is 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)COc1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is HAUKDABBJZKIFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c23-13-1-5-16(6-2-13)30-12-21(27)25-15-4-8-20-18(10-15)17-9-14(24)3-7-19(17)26(20)11-22(28)29/h1-3,5-7,9,15H,4,8,10-12H2,(H,25,27)(H,28,29)/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 430.86 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 25026617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).