[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide

C30H29F3N4O7 — CID 87797266

IUPAC[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide
SMILESC[C@H](O)C(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C18H15F3N2O4.C12H14N2O3/c19-18(20,21)17(26)27-15(24)11-23(14-7-2-1-3-8-14)16(25)13-6-4-5-12(9-13)10-22;1-7(15)12(17)14-5-4-8-2-3-9(11(13)16)6-10(8)14/h1-9H,10-11,22H2;2-3,6-7,15H,4-5H2,1H3,(H2,13,16)/t;7-/m.0/s1
InChIKeyNZTRNHXXRLMMGO-ZLTKDMPESA-N
MW614.58 g/mol
LogP2.48
Rot. Bonds7

About [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide

[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide (PubChem CID 87797266) has the molecular formula C30H29F3N4O7 and a molecular weight of 614.58 g/mol. Its IUPAC name is [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide.

Molecular Properties

Compound Name[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide
PubChem CID87797266
Molecular FormulaC30H29F3N4O7
Molecular Weight614.58 g/mol
Exact Mass614.20
IUPAC Name[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide
SMILESC[C@H](O)C(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C18H15F3N2O4.C12H14N2O3/c19-18(20,21)17(26)27-15(24)11-23(14-7-2-1-3-8-14)16(25)13-6-4-5-12(9-13)10-22;1-7(15)12(17)14-5-4-8-2-3-9(11(13)16)6-10(8)14/h1-9H,10-11,22H2;2-3,6-7,15H,4-5H2,1H3,(H2,13,16)/t;7-/m.0/s1
InChIKeyNZTRNHXXRLMMGO-ZLTKDMPESA-N
XLogP2.48
TPSA173.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide?
The IUPAC name of [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide (CID 87797266) is [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide.
What is the SMILES notation for [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide?
The canonical SMILES for [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide is C[C@H](O)C(=O)N1CCc2ccc(C(N)=O)cc21.NCc1cccc(C(=O)N(CC(=O)OC(=O)C(F)(F)F)c2ccccc2)c1.
What is the InChIKey of [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide?
The InChIKey is NZTRNHXXRLMMGO-ZLTKDMPESA-N. The full InChI is InChI=1S/C18H15F3N2O4.C12H14N2O3/c19-18(20,21)17(26)27-15(24)11-23(14-7-2-1-3-8-14)16(25)13-6-4-5-12(9-13)10-22;1-7(15)12(17)14-5-4-8-2-3-9(11(13)16)6-10(8)14/h1-9H,10-11,22H2;2-3,6-7,15H,4-5H2,1H3,(H2,13,16)/t;7-/m.0/s1.
What are the key properties of [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide?
[2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide has a molecular weight of 614.58 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[3-(aminomethyl)benzoyl]anilino)acetyl] 2,2,2-trifluoroacetate;1-[(2S)-2-hydroxypropanoyl]-2,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 87797266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).