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

C26H29FN2O3 — CID 123604306

IUPACethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C26H29FN2O3/c1-3-32-26(31)17-29-23-12-10-19(27)15-21(23)22-16-20(11-13-24(22)29)28(2)25(30)14-9-18-7-5-4-6-8-18/h4-8,10,12,15,20H,3,9,11,13-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyIVLWJDGEXMAERF-FQEVSTJZSA-N
MW436.53 g/mol
LogP4.29
Rot. Bonds7

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

ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123604306) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID123604306
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Nameethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C26H29FN2O3/c1-3-32-26(31)17-29-23-12-10-19(27)15-21(23)22-16-20(11-13-24(22)29)28(2)25(30)14-9-18-7-5-4-6-8-18/h4-8,10,12,15,20H,3,9,11,13-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyIVLWJDGEXMAERF-FQEVSTJZSA-N
XLogP4.29
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[ethyl(3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024058
2-[6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67207218
ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123205552
ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123612912
2-[6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812109
2-[(3S)-6-fluoro-3-[3-(3-methoxyphenyl)propanoyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205669
2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811638
benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
CID 123240495
3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 67205368
ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123375829
2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123604306) is ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(C)C(=O)CCc1ccccc1)CC2.
What is the InChIKey of ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is IVLWJDGEXMAERF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-32-26(31)17-29-23-12-10-19(27)15-21(23)22-16-20(11-13-24(22)29)28(2)25(30)14-9-18-7-5-4-6-8-18/h4-8,10,12,15,20H,3,9,11,13-14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 436.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123604306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).