ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C23H21F2N3O3 — CID 142766117

IUPACethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](Nc1nc3ccc(F)cc3o1)CC2
InChIInChI=1S/C23H21F2N3O3/c1-2-30-22(29)12-28-19-7-4-13(24)9-16(19)17-11-15(5-8-20(17)28)26-23-27-18-6-3-14(25)10-21(18)31-23/h3-4,6-7,9-10,15H,2,5,8,11-12H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyMMOGZEPCZUYKOS-HNNXBMFYSA-N
MW425.44 g/mol
LogP4.59
Rot. Bonds5

About ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 142766117) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID142766117
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](Nc1nc3ccc(F)cc3o1)CC2
InChIInChI=1S/C23H21F2N3O3/c1-2-30-22(29)12-28-19-7-4-13(24)9-16(19)17-11-15(5-8-20(17)28)26-23-27-18-6-3-14(25)10-21(18)31-23/h3-4,6-7,9-10,15H,2,5,8,11-12H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyMMOGZEPCZUYKOS-HNNXBMFYSA-N
XLogP4.59
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 142766131
ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123584407
benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
CID 123240495
ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123498838
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
ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123604306
2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404797
ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123612912
N-cyclopropyl-6-fluoro-1,3-benzoxazol-2-amine
CID 171996610
2-[6-fluoro-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811952
2-[3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 142766117) is ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](Nc1nc3ccc(F)cc3o1)CC2.
What is the InChIKey of ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is MMOGZEPCZUYKOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-2-30-22(29)12-28-19-7-4-13(24)9-16(19)17-11-15(5-8-20(17)28)26-23-27-18-6-3-14(25)10-21(18)31-23/h3-4,6-7,9-10,15H,2,5,8,11-12H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 425.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 142766117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).