2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine

C21H27FN4 — CID 155526596

IUPAC2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine
SMILESCC(C)(C)C/N=C(\N)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIInChI=1S/C21H27FN4/c1-21(2,3)14-24-20(23)25-18-8-9-19-16(12-18)10-11-26(19)13-15-4-6-17(22)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H3,23,24,25)
InChIKeyJTICWTQVCACDPY-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.16
Rot. Bonds4

About 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine

2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine (PubChem CID 155526596) has the molecular formula C21H27FN4 and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine
PubChem CID155526596
Molecular FormulaC21H27FN4
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine
SMILESCC(C)(C)C/N=C(\N)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIInChI=1S/C21H27FN4/c1-21(2,3)14-24-20(23)25-18-8-9-19-16(12-18)10-11-26(19)13-15-4-6-17(22)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H3,23,24,25)
InChIKeyJTICWTQVCACDPY-UHFFFAOYSA-N
XLogP4.16
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine?
The IUPAC name of 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine (CID 155526596) is 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine is CC(C)(C)C/N=C(\N)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine?
The InChIKey is JTICWTQVCACDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4/c1-21(2,3)14-24-20(23)25-18-8-9-19-16(12-18)10-11-26(19)13-15-4-6-17(22)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H3,23,24,25).
What are the key properties of 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine?
2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine has a molecular weight of 354.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-1-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]guanidine is sourced from PubChem (CID 155526596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).