2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid

C27H32N4O3 — CID 23655877

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H32N4O3/c32-26(33)25(20-12-16-31(17-13-20)27(34)29-21-6-2-1-3-7-21)30-14-10-19(11-15-30)23-18-28-24-9-5-4-8-22(23)24/h1-9,18-20,25,28H,10-17H2,(H,29,34)(H,32,33)
InChIKeyVWHKPQQFRANUSF-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.74
Rot. Bonds5

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

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 23655877) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
PubChem CID23655877
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H32N4O3/c32-26(33)25(20-12-16-31(17-13-20)27(34)29-21-6-2-1-3-7-21)30-14-10-19(11-15-30)23-18-28-24-9-5-4-8-22(23)24/h1-9,18-20,25,28H,10-17H2,(H,29,34)(H,32,33)
InChIKeyVWHKPQQFRANUSF-UHFFFAOYSA-N
XLogP4.74
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (CID 23655877) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Nc2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The InChIKey is VWHKPQQFRANUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c32-26(33)25(20-12-16-31(17-13-20)27(34)29-21-6-2-1-3-7-21)30-14-10-19(11-15-30)23-18-28-24-9-5-4-8-22(23)24/h1-9,18-20,25,28H,10-17H2,(H,29,34)(H,32,33).
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 460.58 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 23655877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).