1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide

C25H30F3N3O4 — CID 139672081

IUPAC1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
SMILESCNC(=O)c1cc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc2c1N(C(C)=O)CC2
InChIInChI=1S/C25H30F3N3O4/c1-16(30-9-11-34-21-6-4-5-7-22(21)35-15-25(26,27)28)12-18-13-19-8-10-31(17(2)32)23(19)20(14-18)24(33)29-3/h4-7,13-14,16,30H,8-12,15H2,1-3H3,(H,29,33)/t16-/m1/s1
InChIKeyBTIRBRYDQFUUPL-MRXNPFEDSA-N
MW493.53 g/mol
LogP3.50
Rot. Bonds10

About 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide

1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide (PubChem CID 139672081) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
PubChem CID139672081
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
SMILESCNC(=O)c1cc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc2c1N(C(C)=O)CC2
InChIInChI=1S/C25H30F3N3O4/c1-16(30-9-11-34-21-6-4-5-7-22(21)35-15-25(26,27)28)12-18-13-19-8-10-31(17(2)32)23(19)20(14-18)24(33)29-3/h4-7,13-14,16,30H,8-12,15H2,1-3H3,(H,29,33)/t16-/m1/s1
InChIKeyBTIRBRYDQFUUPL-MRXNPFEDSA-N
XLogP3.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
CID 141228118
1-acetyl-5-[(2S)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
CID 54280377
methyl 3-[7-carbamoyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propanoate
CID 56645783
1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
CID 139672128
ethyl 4-[7-(dimethylcarbamoyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate
CID 139672097
ethyl 4-[7-(dimethylcarbamoyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]butanoate
CID 139672113
1-(3-hydroxypropyl)-1-oxido-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-ium-7-carboxamide
CID 169446394
5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1H-indole-7-carboxamide
CID 169437246
1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
CID 139672139
1-(3-hydroxypropyl)-2-methyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
CID 123248778
3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol
CID 123478167
3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate
CID 18360869

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide?
The IUPAC name of 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide (CID 139672081) is 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide.
What is the SMILES notation for 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide?
The canonical SMILES for 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide is CNC(=O)c1cc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc2c1N(C(C)=O)CC2.
What is the InChIKey of 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide?
The InChIKey is BTIRBRYDQFUUPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-16(30-9-11-34-21-6-4-5-7-22(21)35-15-25(26,27)28)12-18-13-19-8-10-31(17(2)32)23(19)20(14-18)24(33)29-3/h4-7,13-14,16,30H,8-12,15H2,1-3H3,(H,29,33)/t16-/m1/s1.
What are the key properties of 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide?
1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-methyl-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide is sourced from PubChem (CID 139672081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).