2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C20H19F2N3O2 — CID 53468635

IUPAC2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ccc(F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C20H19F2N3O2/c1-24(19-7-3-13(22)10-23-19)14-4-6-18-16(9-14)15-8-12(21)2-5-17(15)25(18)11-20(26)27/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyJVOMPNBWQWTVMQ-AWEZNQCLSA-N
MW371.39 g/mol
LogP3.39
Rot. Bonds4

About 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53468635) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53468635
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ccc(F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C20H19F2N3O2/c1-24(19-7-3-13(22)10-23-19)14-4-6-18-16(9-14)15-8-12(21)2-5-17(15)25(18)11-20(26)27/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyJVOMPNBWQWTVMQ-AWEZNQCLSA-N
XLogP3.39
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53468635) is 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1ccc(F)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is JVOMPNBWQWTVMQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-24(19-7-3-13(22)10-23-19)14-4-6-18-16(9-14)15-8-12(21)2-5-17(15)25(18)11-20(26)27/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3,(H,26,27)/t14-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[(5-fluoro-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53468635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).