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

C25H26ClFN2O3 — CID 67205708

IUPAC2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C25H26ClFN2O3/c1-3-21(25(31)32)29-22-9-7-17(27)13-19(22)20-14-18(8-10-23(20)29)28(2)24(30)12-15-5-4-6-16(26)11-15/h4-7,9,11,13,18,21H,3,8,10,12,14H2,1-2H3,(H,31,32)/t18-,21?/m0/s1
InChIKeyZKUJUOVODWXYFQ-YMXDCFFPSA-N
MW456.95 g/mol
LogP5.03
Rot. Bonds6

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

2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205708) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205708
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C25H26ClFN2O3/c1-3-21(25(31)32)29-22-9-7-17(27)13-19(22)20-14-18(8-10-23(20)29)28(2)24(30)12-15-5-4-6-16(26)11-15/h4-7,9,11,13,18,21H,3,8,10,12,14H2,1-2H3,(H,31,32)/t18-,21?/m0/s1
InChIKeyZKUJUOVODWXYFQ-YMXDCFFPSA-N
XLogP5.03
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205708) is 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)Cc1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is ZKUJUOVODWXYFQ-YMXDCFFPSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-3-21(25(31)32)29-22-9-7-17(27)13-19(22)20-14-18(8-10-23(20)29)28(2)24(30)12-15-5-4-6-16(26)11-15/h4-7,9,11,13,18,21H,3,8,10,12,14H2,1-2H3,(H,31,32)/t18-,21?/m0/s1.
What are the key properties of 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 456.95 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[2-(3-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).