2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

C30H35N3O4 — CID 23656260

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C30H35N3O4/c1-37-24-9-6-21(7-10-24)8-11-28(34)32-16-14-23(15-17-32)29(30(35)36)33-18-12-22(13-19-33)26-20-31-27-5-3-2-4-25(26)27/h2-11,20,22-23,29,31H,12-19H2,1H3,(H,35,36)/b11-8+
InChIKeyIOTLLCWWZIJVHA-DHZHZOJOSA-N
MW501.63 g/mol
LogP4.76
Rot. Bonds7

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 23656260) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID23656260
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C30H35N3O4/c1-37-24-9-6-21(7-10-24)8-11-28(34)32-16-14-23(15-17-32)29(30(35)36)33-18-12-22(13-19-33)26-20-31-27-5-3-2-4-25(26)27/h2-11,20,22-23,29,31H,12-19H2,1H3,(H,35,36)/b11-8+
InChIKeyIOTLLCWWZIJVHA-DHZHZOJOSA-N
XLogP4.76
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 23656260) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is COc1ccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is IOTLLCWWZIJVHA-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-37-24-9-6-21(7-10-24)8-11-28(34)32-16-14-23(15-17-32)29(30(35)36)33-18-12-22(13-19-33)26-20-31-27-5-3-2-4-25(26)27/h2-11,20,22-23,29,31H,12-19H2,1H3,(H,35,36)/b11-8+.
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 501.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 23656260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).