2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol

C46H38F6N8O6 — CID 159884503

IUPAC2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol
SMILESO=[N+]([O-])c1ccc2c(C(O)(CNc3cccnc3)C(F)(F)F)cn(Cc3ccccc3)c2c1.O=[N+]([O-])c1ccc2c(C(O)(CNc3cccnc3)C(F)(F)F)cn(Cc3ccccc3)c2c1
InChIInChI=1S/2C23H19F3N4O3/c2*24-23(25,26)22(31,15-28-17-7-4-10-27-12-17)20-14-29(13-16-5-2-1-3-6-16)21-11-18(30(32)33)8-9-19(20)21/h2*1-12,14,28,31H,13,15H2
InChIKeyNTYNHKSAWVMMMO-UHFFFAOYSA-N
MW912.85 g/mol
LogP9.71
Rot. Bonds14

About 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol

2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol (PubChem CID 159884503) has the molecular formula C46H38F6N8O6 and a molecular weight of 912.85 g/mol. Its IUPAC name is 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol.

Molecular Properties

Compound Name2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol
PubChem CID159884503
Molecular FormulaC46H38F6N8O6
Molecular Weight912.85 g/mol
Exact Mass912.28
IUPAC Name2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol
SMILESO=[N+]([O-])c1ccc2c(C(O)(CNc3cccnc3)C(F)(F)F)cn(Cc3ccccc3)c2c1.O=[N+]([O-])c1ccc2c(C(O)(CNc3cccnc3)C(F)(F)F)cn(Cc3ccccc3)c2c1
InChIInChI=1S/2C23H19F3N4O3/c2*24-23(25,26)22(31,15-28-17-7-4-10-27-12-17)20-14-29(13-16-5-2-1-3-6-16)21-11-18(30(32)33)8-9-19(20)21/h2*1-12,14,28,31H,13,15H2
InChIKeyNTYNHKSAWVMMMO-UHFFFAOYSA-N
XLogP9.71
TPSA186.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.85
LogP ≤ 59.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol?
The IUPAC name of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol (CID 159884503) is 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol.
What is the SMILES notation for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol?
The canonical SMILES for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol is O=[N+]([O-])c1ccc2c(C(O)(CNc3cccnc3)C(F)(F)F)cn(Cc3ccccc3)c2c1.O=[N+]([O-])c1ccc2c(C(O)(CNc3cccnc3)C(F)(F)F)cn(Cc3ccccc3)c2c1.
What is the InChIKey of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol?
The InChIKey is NTYNHKSAWVMMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19F3N4O3/c2*24-23(25,26)22(31,15-28-17-7-4-10-27-12-17)20-14-29(13-16-5-2-1-3-6-16)21-11-18(30(32)33)8-9-19(20)21/h2*1-12,14,28,31H,13,15H2.
What are the key properties of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol?
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol has a molecular weight of 912.85 g/mol, XLogP of 9.71, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol is sourced from PubChem (CID 159884503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).