ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate

C27H29ClF3N3O5 — CID 69459303

IUPACethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cccc2c(C[C@@H](C)NC[C@H](OC(=O)C(F)(F)F)c3cccc(Cl)c3)c[nH]c12
InChIInChI=1S/C27H29ClF3N3O5/c1-3-38-23(35)10-11-32-25(36)21-9-5-8-20-18(14-34-24(20)21)12-16(2)33-15-22(39-26(37)27(29,30)31)17-6-4-7-19(28)13-17/h4-9,13-14,16,22,33-34H,3,10-12,15H2,1-2H3,(H,32,36)/t16-,22+/m1/s1
InChIKeyNOMWDMTXWDPGLM-ZHRRBRCNSA-N
MW567.99 g/mol
LogP4.87
Rot. Bonds12

About ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate

ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate (PubChem CID 69459303) has the molecular formula C27H29ClF3N3O5 and a molecular weight of 567.99 g/mol. Its IUPAC name is ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate
PubChem CID69459303
Molecular FormulaC27H29ClF3N3O5
Molecular Weight567.99 g/mol
Exact Mass567.17
IUPAC Nameethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cccc2c(C[C@@H](C)NC[C@H](OC(=O)C(F)(F)F)c3cccc(Cl)c3)c[nH]c12
InChIInChI=1S/C27H29ClF3N3O5/c1-3-38-23(35)10-11-32-25(36)21-9-5-8-20-18(14-34-24(20)21)12-16(2)33-15-22(39-26(37)27(29,30)31)17-6-4-7-19(28)13-17/h4-9,13-14,16,22,33-34H,3,10-12,15H2,1-2H3,(H,32,36)/t16-,22+/m1/s1
InChIKeyNOMWDMTXWDPGLM-ZHRRBRCNSA-N
XLogP4.87
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.99
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate with MolForge

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Related Compounds

[(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[7-[2-(methanesulfonamido)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 69457645
(2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate
CID 87841933
[(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 69459215
3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid
CID 69457737
[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 69459881
(4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone
CID 69459138
1-(3-chlorophenyl)-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethanol
CID 11324939
methyl 2-[[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-6-yl]oxy]acetate
CID 11362991
methyl 3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indole-7-carboxylate
CID 69458822
[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate
CID 95626444
ethyl 3-[(2-ethylbenzoyl)amino]propanoate
CID 70914012
2-[[3-[(2R)-2-[[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]-N,N-diethylacetamide
CID 15605735

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate (CID 69459303) is ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cccc2c(C[C@@H](C)NC[C@H](OC(=O)C(F)(F)F)c3cccc(Cl)c3)c[nH]c12.
What is the InChIKey of ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate?
The InChIKey is NOMWDMTXWDPGLM-ZHRRBRCNSA-N. The full InChI is InChI=1S/C27H29ClF3N3O5/c1-3-38-23(35)10-11-32-25(36)21-9-5-8-20-18(14-34-24(20)21)12-16(2)33-15-22(39-26(37)27(29,30)31)17-6-4-7-19(28)13-17/h4-9,13-14,16,22,33-34H,3,10-12,15H2,1-2H3,(H,32,36)/t16-,22+/m1/s1.
What are the key properties of ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate?
ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate has a molecular weight of 567.99 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate is sourced from PubChem (CID 69459303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).