2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

C29H33Cl2N3O3 — CID 23656584

IUPAC2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H33Cl2N3O3/c30-24-7-5-19(17-25(24)31)6-8-27(35)33-13-11-21(12-14-33)28(29(36)37)34-15-9-20(10-16-34)23-18-32-26-4-2-1-3-22(23)26/h1-5,7,17-18,20-21,28,32H,6,8-16H2,(H,36,37)
InChIKeyTURGBWSSHSGELX-UHFFFAOYSA-N
MW542.51 g/mol
LogP5.98
Rot. Bonds7

About 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 23656584) has the molecular formula C29H33Cl2N3O3 and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID23656584
Molecular FormulaC29H33Cl2N3O3
Molecular Weight542.51 g/mol
Exact Mass541.19
IUPAC Name2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H33Cl2N3O3/c30-24-7-5-19(17-25(24)31)6-8-27(35)33-13-11-21(12-14-33)28(29(36)37)34-15-9-20(10-16-34)23-18-32-26-4-2-1-3-22(23)26/h1-5,7,17-18,20-21,28,32H,6,8-16H2,(H,36,37)
InChIKeyTURGBWSSHSGELX-UHFFFAOYSA-N
XLogP5.98
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 23656584) is 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is O=C(O)C(C1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The InChIKey is TURGBWSSHSGELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O3/c30-24-7-5-19(17-25(24)31)6-8-27(35)33-13-11-21(12-14-33)28(29(36)37)34-15-9-20(10-16-34)23-18-32-26-4-2-1-3-22(23)26/h1-5,7,17-18,20-21,28,32H,6,8-16H2,(H,36,37).
What are the key properties of 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 542.51 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 23656584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).