3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid

C30H31F3N4O3 — CID 91491555

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(CN3CCN(C)CC3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C30H31F3N4O3/c1-19(2)40-23-8-6-22(7-9-23)37-27-11-4-20(26-10-5-21(17-34-26)30(31,32)33)16-24(27)25(28(37)29(38)39)18-36-14-12-35(3)13-15-36/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,38,39)
InChIKeyZIQYOQAKYQLSOC-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.94
Rot. Bonds7

About 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid

3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (PubChem CID 91491555) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
PubChem CID91491555
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(CN3CCN(C)CC3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C30H31F3N4O3/c1-19(2)40-23-8-6-22(7-9-23)37-27-11-4-20(26-10-5-21(17-34-26)30(31,32)33)16-24(27)25(28(37)29(38)39)18-36-14-12-35(3)13-15-36/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,38,39)
InChIKeyZIQYOQAKYQLSOC-UHFFFAOYSA-N
XLogP5.94
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (CID 91491555) is 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(CN3CCN(C)CC3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The InChIKey is ZIQYOQAKYQLSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-19(2)40-23-8-6-22(7-9-23)37-27-11-4-20(26-10-5-21(17-34-26)30(31,32)33)16-24(27)25(28(37)29(38)39)18-36-14-12-35(3)13-15-36/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,38,39).
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid has a molecular weight of 552.60 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is sourced from PubChem (CID 91491555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).