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

C22H20FN3O3 — CID 53468005

IUPAC2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1nc2ccccc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C22H20FN3O3/c1-25(22-24-17-4-2-3-5-20(17)29-22)14-7-9-19-16(11-14)15-10-13(23)6-8-18(15)26(19)12-21(27)28/h2-6,8,10,14H,7,9,11-12H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeyOYPWSSUHLGHTOV-AWEZNQCLSA-N
MW393.42 g/mol
LogP4.00
Rot. Bonds4

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

2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53468005) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53468005
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1nc2ccccc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C22H20FN3O3/c1-25(22-24-17-4-2-3-5-20(17)29-22)14-7-9-19-16(11-14)15-10-13(23)6-8-18(15)26(19)12-21(27)28/h2-6,8,10,14H,7,9,11-12H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeyOYPWSSUHLGHTOV-AWEZNQCLSA-N
XLogP4.00
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.00
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)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53468005) is 2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1nc2ccccc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is OYPWSSUHLGHTOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-25(22-24-17-4-2-3-5-20(17)29-22)14-7-9-19-16(11-14)15-10-13(23)6-8-18(15)26(19)12-21(27)28/h2-6,8,10,14H,7,9,11-12H2,1H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 393.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53468005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).