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

C22H19F2N3O3 — CID 53468438

IUPAC2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1nc2cc(F)ccc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C22H19F2N3O3/c1-26(22-25-17-9-13(24)3-7-20(17)30-22)14-4-6-19-16(10-14)15-8-12(23)2-5-18(15)27(19)11-21(28)29/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyMSLWJGPYVYIMHV-AWEZNQCLSA-N
MW411.41 g/mol
LogP4.14
Rot. Bonds4

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

2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53468438) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53468438
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1nc2cc(F)ccc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C22H19F2N3O3/c1-26(22-25-17-9-13(24)3-7-20(17)30-22)14-4-6-19-16(10-14)15-8-12(23)2-5-18(15)27(19)11-21(28)29/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyMSLWJGPYVYIMHV-AWEZNQCLSA-N
XLogP4.14
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53468438) is 2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1nc2cc(F)ccc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is MSLWJGPYVYIMHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c1-26(22-25-17-9-13(24)3-7-20(17)30-22)14-4-6-19-16(10-14)15-8-12(23)2-5-18(15)27(19)11-21(28)29/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 411.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53468438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).