2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H19F6N3O — CID 149260817

IUPAC2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILES[H]/N=C/C(=CN)c1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N3O/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16(10-28)11-29/h1-6,9-11,28,31H,7-8,12,29H2/b16-11?,28-10+
InChIKeyXPETUBMKGQTWPE-XJFAACKOSA-N
MW443.39 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 149260817) has the molecular formula C21H19F6N3O and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID149260817
Molecular FormulaC21H19F6N3O
Molecular Weight443.39 g/mol
Exact Mass443.14
IUPAC Name2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILES[H]/N=C/C(=CN)c1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N3O/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16(10-28)11-29/h1-6,9-11,28,31H,7-8,12,29H2/b16-11?,28-10+
InChIKeyXPETUBMKGQTWPE-XJFAACKOSA-N
XLogP4.51
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90013554
ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate
CID 118428789
1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1,2,5-oxadiazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 72699897
2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide
CID 157454574
N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811962
2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90068392
1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 144921377
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone
CID 144921395
(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal
CID 144921313
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone
CID 144921412
N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane
CID 144921388
4-[(5-carbamoyl-2,3-dihydroindol-1-yl)methyl]benzoyl iodide
CID 90075277

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 149260817) is 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is [H]/N=C/C(=CN)c1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is XPETUBMKGQTWPE-XJFAACKOSA-N. The full InChI is InChI=1S/C21H19F6N3O/c22-20(23,24)19(31,21(25,26)27)17-4-1-13(2-5-17)12-30-8-7-15-9-14(3-6-18(15)30)16(10-28)11-29/h1-6,9-11,28,31H,7-8,12,29H2/b16-11?,28-10+.
What are the key properties of 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 443.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 149260817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).