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

C23H21Cl2FN2O3 — CID 66811818

IUPAC2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)C[C@@H](NC(=O)CCc1cccc(Cl)c1)CC2
InChIInChI=1S/C23H21Cl2FN2O3/c24-14-3-1-2-13(8-14)4-7-21(29)27-16-5-6-20-17(11-16)18-9-15(26)10-19(25)23(18)28(20)12-22(30)31/h1-3,8-10,16H,4-7,11-12H2,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyAUCGEXZGIWVZAV-INIZCTEOSA-N
MW463.34 g/mol
LogP4.78
Rot. Bonds6

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

2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811818) has the molecular formula C23H21Cl2FN2O3 and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811818
Molecular FormulaC23H21Cl2FN2O3
Molecular Weight463.34 g/mol
Exact Mass462.09
IUPAC Name2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)C[C@@H](NC(=O)CCc1cccc(Cl)c1)CC2
InChIInChI=1S/C23H21Cl2FN2O3/c24-14-3-1-2-13(8-14)4-7-21(29)27-16-5-6-20-17(11-16)18-9-15(26)10-19(25)23(18)28(20)12-22(30)31/h1-3,8-10,16H,4-7,11-12H2,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyAUCGEXZGIWVZAV-INIZCTEOSA-N
XLogP4.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.78
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)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811818) is 2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)C[C@@H](NC(=O)CCc1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is AUCGEXZGIWVZAV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O3/c24-14-3-1-2-13(8-14)4-7-21(29)27-16-5-6-20-17(11-16)18-9-15(26)10-19(25)23(18)28(20)12-22(30)31/h1-3,8-10,16H,4-7,11-12H2,(H,27,29)(H,30,31)/t16-/m0/s1.
What are the key properties of 2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 463.34 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-8-chloro-3-[3-(3-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).