ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C24H24ClFN2O4 — CID 123498838

IUPACethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)COc1cccc(Cl)c1)CC2
InChIInChI=1S/C24H24ClFN2O4/c1-2-31-24(30)13-28-21-8-6-16(26)11-19(21)20-12-17(7-9-22(20)28)27-23(29)14-32-18-5-3-4-15(25)10-18/h3-6,8,10-11,17H,2,7,9,12-14H2,1H3,(H,27,29)/t17-/m1/s1
InChIKeySBMQGVHAVALKOK-QGZVFWFLSA-N
MW458.92 g/mol
LogP4.05
Rot. Bonds7

About ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123498838) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID123498838
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Nameethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)COc1cccc(Cl)c1)CC2
InChIInChI=1S/C24H24ClFN2O4/c1-2-31-24(30)13-28-21-8-6-16(26)11-19(21)20-12-17(7-9-22(20)28)27-23(29)14-32-18-5-3-4-15(25)10-18/h3-6,8,10-11,17H,2,7,9,12-14H2,1H3,(H,27,29)/t17-/m1/s1
InChIKeySBMQGVHAVALKOK-QGZVFWFLSA-N
XLogP4.05
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811814
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
2-[6-fluoro-3-[(2-phenoxyacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204857
benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
CID 123240495
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
ethyl 2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 142766117
2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205261
2-[6-fluoro-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811952
ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123908885
2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811638
ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123604306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123498838) is ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)COc1cccc(Cl)c1)CC2.
What is the InChIKey of ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is SBMQGVHAVALKOK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-2-31-24(30)13-28-21-8-6-16(26)11-19(21)20-12-17(7-9-22(20)28)27-23(29)14-32-18-5-3-4-15(25)10-18/h3-6,8,10-11,17H,2,7,9,12-14H2,1H3,(H,27,29)/t17-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 458.92 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123498838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).