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

C22H20ClFN2O3 — CID 25024059

IUPAC2-[(3S)-3-[[2-(4-chlorophenyl)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)Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClFN2O3/c23-14-3-1-13(2-4-14)9-21(27)25-16-6-8-20-18(11-16)17-10-15(24)5-7-19(17)26(20)12-22(28)29/h1-5,7,10,16H,6,8-9,11-12H2,(H,25,27)(H,28,29)/t16-/m0/s1
InChIKeyLOWRDCZTZOJFMM-INIZCTEOSA-N
MW414.86 g/mol
LogP3.73
Rot. Bonds5

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

2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 25024059) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID25024059
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name2-[(3S)-3-[[2-(4-chlorophenyl)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)Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClFN2O3/c23-14-3-1-13(2-4-14)9-21(27)25-16-6-8-20-18(11-16)17-10-15(24)5-7-19(17)26(20)12-22(28)29/h1-5,7,10,16H,6,8-9,11-12H2,(H,25,27)(H,28,29)/t16-/m0/s1
InChIKeyLOWRDCZTZOJFMM-INIZCTEOSA-N
XLogP3.73
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 25024059) is 2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[2-(4-chlorophenyl)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)Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is LOWRDCZTZOJFMM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c23-14-3-1-13(2-4-14)9-21(27)25-16-6-8-20-18(11-16)17-10-15(24)5-7-19(17)26(20)12-22(28)29/h1-5,7,10,16H,6,8-9,11-12H2,(H,25,27)(H,28,29)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 414.86 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 25024059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).