[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate

C25H22F3N5O3 — CID 173227110

IUPAC[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
SMILESNC(=NOC(=O)C(F)(F)F)c1ccc(-c2cncc(OC[C@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)24(34)36-33-23(30)16-7-5-15(6-8-16)17-10-20(13-31-11-17)35-14-19(29)9-18-12-32-22-4-2-1-3-21(18)22/h1-8,10-13,19,32H,9,14,29H2,(H2,30,33)/t19-/m1/s1
InChIKeyIEWFTAJHIKATLI-LJQANCHMSA-N
MW497.48 g/mol
LogP3.90
Rot. Bonds8

About [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate

[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate (PubChem CID 173227110) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
PubChem CID173227110
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
SMILESNC(=NOC(=O)C(F)(F)F)c1ccc(-c2cncc(OC[C@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)24(34)36-33-23(30)16-7-5-15(6-8-16)17-10-20(13-31-11-17)35-14-19(29)9-18-12-32-22-4-2-1-3-21(18)22/h1-8,10-13,19,32H,9,14,29H2,(H2,30,33)/t19-/m1/s1
InChIKeyIEWFTAJHIKATLI-LJQANCHMSA-N
XLogP3.90
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]benzoic acid
CID 22607536
(2S)-1-[[5-(2H-benzotriazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 20744785
(2R)-1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
CID 10194205
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydroindol-2-one
CID 10237631
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1H-indole-2,3-dione
CID 23647542
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 23647541
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 10172943
5-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 22607306
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
CID 23647587
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-1H-isoindol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 153027718
4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(furan-3-yl)-3-pyridinyl]benzamide
CID 69132252
2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 46193129

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate (CID 173227110) is [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate is NC(=NOC(=O)C(F)(F)F)c1ccc(-c2cncc(OC[C@H](N)Cc3c[nH]c4ccccc34)c2)cc1.
What is the InChIKey of [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate?
The InChIKey is IEWFTAJHIKATLI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-25(27,28)24(34)36-33-23(30)16-7-5-15(6-8-16)17-10-20(13-31-11-17)35-14-19(29)9-18-12-32-22-4-2-1-3-21(18)22/h1-8,10-13,19,32H,9,14,29H2,(H2,30,33)/t19-/m1/s1.
What are the key properties of [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate?
[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate has a molecular weight of 497.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173227110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).