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

C22H19F2N3O2S — CID 53468637

IUPAC2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1nc2ccc(F)cc2s1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C22H19F2N3O2S/c1-26(22-25-17-5-2-13(24)9-20(17)30-22)14-4-7-19-16(10-14)15-8-12(23)3-6-18(15)27(19)11-21(28)29/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyPNPCUVUUHVFCKX-AWEZNQCLSA-N
MW427.48 g/mol
LogP4.61
Rot. Bonds4

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

2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 53468637) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID53468637
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1nc2ccc(F)cc2s1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C22H19F2N3O2S/c1-26(22-25-17-5-2-13(24)9-20(17)30-22)14-4-7-19-16(10-14)15-8-12(23)3-6-18(15)27(19)11-21(28)29/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyPNPCUVUUHVFCKX-AWEZNQCLSA-N
XLogP4.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.61
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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Related Compounds

2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 71293627
2-[3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404502
2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404797
2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404597
2-[3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 70873523
2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811638
2-[(3S)-3-[ethyl(3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024058
6-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methyl-1,3-benzothiazol-2-amine
CID 141305311
ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123908885
2-[(3R)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53467578
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 142766131

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 53468637) is 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1nc2ccc(F)cc2s1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is PNPCUVUUHVFCKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-26(22-25-17-5-2-13(24)9-20(17)30-22)14-4-7-19-16(10-14)15-8-12(23)3-6-18(15)27(19)11-21(28)29/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 427.48 g/mol, XLogP of 4.61, 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-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 53468637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).