4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid

C25H27FN2O2 — CID 90467761

IUPAC4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid
SMILESCc1cc(C2CC2)c(CN2CCCC[C@H]2c2ccc(C(=O)O)c(F)c2)c2cc[nH]c12
InChIInChI=1S/C25H27FN2O2/c1-15-12-20(16-5-6-16)21(18-9-10-27-24(15)18)14-28-11-3-2-4-23(28)17-7-8-19(25(29)30)22(26)13-17/h7-10,12-13,16,23,27H,2-6,11,14H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyOUDHJLAYNXAKSM-QHCPKHFHSA-N
MW406.50 g/mol
LogP5.92
Rot. Bonds5

About 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid

4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid (PubChem CID 90467761) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid
PubChem CID90467761
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid
SMILESCc1cc(C2CC2)c(CN2CCCC[C@H]2c2ccc(C(=O)O)c(F)c2)c2cc[nH]c12
InChIInChI=1S/C25H27FN2O2/c1-15-12-20(16-5-6-16)21(18-9-10-27-24(15)18)14-28-11-3-2-4-23(28)17-7-8-19(25(29)30)22(26)13-17/h7-10,12-13,16,23,27H,2-6,11,14H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyOUDHJLAYNXAKSM-QHCPKHFHSA-N
XLogP5.92
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid (CID 90467761) is 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid is Cc1cc(C2CC2)c(CN2CCCC[C@H]2c2ccc(C(=O)O)c(F)c2)c2cc[nH]c12.
What is the InChIKey of 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid?
The InChIKey is OUDHJLAYNXAKSM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-15-12-20(16-5-6-16)21(18-9-10-27-24(15)18)14-28-11-3-2-4-23(28)17-7-8-19(25(29)30)22(26)13-17/h7-10,12-13,16,23,27H,2-6,11,14H2,1H3,(H,29,30)/t23-/m0/s1.
What are the key properties of 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid?
4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid has a molecular weight of 406.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 90467761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).