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

C27H31FN2O5 — CID 123205552

IUPACethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CCOC)C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H31FN2O5/c1-3-34-26(31)17-30-24-11-9-20(28)15-22(24)23-16-21(10-12-25(23)30)29(13-14-33-2)27(32)35-18-19-7-5-4-6-8-19/h4-9,11,15,21H,3,10,12-14,16-18H2,1-2H3/t21-/m0/s1
InChIKeyKXHURGRJMVIERY-NRFANRHFSA-N
MW482.55 g/mol
LogP4.49
Rot. Bonds9

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

ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123205552) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID123205552
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Nameethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CCOC)C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H31FN2O5/c1-3-34-26(31)17-30-24-11-9-20(28)15-22(24)23-16-21(10-12-25(23)30)29(13-14-33-2)27(32)35-18-19-7-5-4-6-8-19/h4-9,11,15,21H,3,10,12-14,16-18H2,1-2H3/t21-/m0/s1
InChIKeyKXHURGRJMVIERY-NRFANRHFSA-N
XLogP4.49
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123604306
2-[6-fluoro-3-[phenylmethoxycarbonyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812231
ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123612912
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
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-[3-[3,3-diphenylpropanoyl(2-methoxyethyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204820
2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811559
ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123375829
2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811899
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123205552) is ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CCOC)C(=O)OCc1ccccc1)CC2.
What is the InChIKey of ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is KXHURGRJMVIERY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-3-34-26(31)17-30-24-11-9-20(28)15-22(24)23-16-21(10-12-25(23)30)29(13-14-33-2)27(32)35-18-19-7-5-4-6-8-19/h4-9,11,15,21H,3,10,12-14,16-18H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 482.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123205552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).