N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

C33H26F6N4 — CID 87239206

IUPACN-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESCC(C)n1ccc2cc(CNc3cccc(-c4c5cccc(C(F)(F)F)c5nn4Cc4c(F)cc(F)cc4F)c3)ccc21
InChIInChI=1S/C33H26F6N4/c1-19(2)42-12-11-21-13-20(9-10-30(21)42)17-40-24-6-3-5-22(14-24)32-25-7-4-8-27(33(37,38)39)31(25)41-43(32)18-26-28(35)15-23(34)16-29(26)36/h3-16,19,40H,17-18H2,1-2H3
InChIKeyCUGJHVUFQQDQNU-UHFFFAOYSA-N
MW592.59 g/mol
LogP9.34
Rot. Bonds7

About N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (PubChem CID 87239206) has the molecular formula C33H26F6N4 and a molecular weight of 592.59 g/mol. Its IUPAC name is N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.

Molecular Properties

Compound NameN-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
PubChem CID87239206
Molecular FormulaC33H26F6N4
Molecular Weight592.59 g/mol
Exact Mass592.21
IUPAC NameN-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESCC(C)n1ccc2cc(CNc3cccc(-c4c5cccc(C(F)(F)F)c5nn4Cc4c(F)cc(F)cc4F)c3)ccc21
InChIInChI=1S/C33H26F6N4/c1-19(2)42-12-11-21-13-20(9-10-30(21)42)17-40-24-6-3-5-22(14-24)32-25-7-4-8-27(33(37,38)39)31(25)41-43(32)18-26-28(35)15-23(34)16-29(26)36/h3-16,19,40H,17-18H2,1-2H3
InChIKeyCUGJHVUFQQDQNU-UHFFFAOYSA-N
XLogP9.34
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The IUPAC name of N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (CID 87239206) is N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.
What is the SMILES notation for N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The canonical SMILES for N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is CC(C)n1ccc2cc(CNc3cccc(-c4c5cccc(C(F)(F)F)c5nn4Cc4c(F)cc(F)cc4F)c3)ccc21.
What is the InChIKey of N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The InChIKey is CUGJHVUFQQDQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N4/c1-19(2)42-12-11-21-13-20(9-10-30(21)42)17-40-24-6-3-5-22(14-24)32-25-7-4-8-27(33(37,38)39)31(25)41-43(32)18-26-28(35)15-23(34)16-29(26)36/h3-16,19,40H,17-18H2,1-2H3.
What are the key properties of N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline has a molecular weight of 592.59 g/mol, XLogP of 9.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylindol-5-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is sourced from PubChem (CID 87239206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).