3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol

C18H16F3N3O3 — CID 59417683

IUPAC3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)17(25,11-22)15-10-23(9-12-4-2-1-3-5-12)16-8-13(24(26)27)6-7-14(15)16/h1-8,10,25H,9,11,22H2
InChIKeyBKIRDIYSDAONDX-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.31
Rot. Bonds5

About 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol

3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 59417683) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID59417683
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)17(25,11-22)15-10-23(9-12-4-2-1-3-5-12)16-8-13(24(26)27)6-7-14(15)16/h1-8,10,25H,9,11,22H2
InChIKeyBKIRDIYSDAONDX-UHFFFAOYSA-N
XLogP3.31
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol (CID 59417683) is 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol is NCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F.
What is the InChIKey of 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is BKIRDIYSDAONDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)17(25,11-22)15-10-23(9-12-4-2-1-3-5-12)16-8-13(24(26)27)6-7-14(15)16/h1-8,10,25H,9,11,22H2.
What are the key properties of 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol?
3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 379.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 59417683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).