2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid

C24H24Cl4N2O2 — CID 172798942

IUPAC2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid
SMILESCn1c(Cc2c(Cl)ccc(CN3CCC(CC(=O)O)CC3)c2Cl)cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C24H24Cl4N2O2/c1-29-17(11-18-21(27)9-16(25)10-22(18)29)12-19-20(26)3-2-15(24(19)28)13-30-6-4-14(5-7-30)8-23(31)32/h2-3,9-11,14H,4-8,12-13H2,1H3,(H,31,32)
InChIKeyQOXSWNWFOIOEMS-UHFFFAOYSA-N
MW514.28 g/mol
LogP7.07
Rot. Bonds6

About 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 172798942) has the molecular formula C24H24Cl4N2O2 and a molecular weight of 514.28 g/mol. Its IUPAC name is 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid
PubChem CID172798942
Molecular FormulaC24H24Cl4N2O2
Molecular Weight514.28 g/mol
Exact Mass512.06
IUPAC Name2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid
SMILESCn1c(Cc2c(Cl)ccc(CN3CCC(CC(=O)O)CC3)c2Cl)cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C24H24Cl4N2O2/c1-29-17(11-18-21(27)9-16(25)10-22(18)29)12-19-20(26)3-2-15(24(19)28)13-30-6-4-14(5-7-30)8-23(31)32/h2-3,9-11,14H,4-8,12-13H2,1H3,(H,31,32)
InChIKeyQOXSWNWFOIOEMS-UHFFFAOYSA-N
XLogP7.07
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.28
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid (CID 172798942) is 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid is Cn1c(Cc2c(Cl)ccc(CN3CCC(CC(=O)O)CC3)c2Cl)cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is QOXSWNWFOIOEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl4N2O2/c1-29-17(11-18-21(27)9-16(25)10-22(18)29)12-19-20(26)3-2-15(24(19)28)13-30-6-4-14(5-7-30)8-23(31)32/h2-3,9-11,14H,4-8,12-13H2,1H3,(H,31,32).
What are the key properties of 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 514.28 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 172798942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).