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

C24H25FN2O3 — CID 25024055

IUPAC2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)CCc1ccccc1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C24H25FN2O3/c1-26(23(28)12-7-16-5-3-2-4-6-16)18-9-11-22-20(14-18)19-13-17(25)8-10-21(19)27(22)15-24(29)30/h2-6,8,10,13,18H,7,9,11-12,14-15H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyKOQMPLTYKCURRP-SFHVURJKSA-N
MW408.47 g/mol
LogP3.81
Rot. Bonds6

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

2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 25024055) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID25024055
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)CCc1ccccc1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C24H25FN2O3/c1-26(23(28)12-7-16-5-3-2-4-6-16)18-9-11-22-20(14-18)19-13-17(25)8-10-21(19)27(22)15-24(29)30/h2-6,8,10,13,18H,7,9,11-12,14-15H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyKOQMPLTYKCURRP-SFHVURJKSA-N
XLogP3.81
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
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)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 25024055) is 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(C(=O)CCc1ccccc1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is KOQMPLTYKCURRP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-26(23(28)12-7-16-5-3-2-4-6-16)18-9-11-22-20(14-18)19-13-17(25)8-10-21(19)27(22)15-24(29)30/h2-6,8,10,13,18H,7,9,11-12,14-15H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 408.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 25024055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).