2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid

C29H30Cl2FN3O3 — CID 11599335

About 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 11599335) has the molecular formula C29H30Cl2FN3O3 and a molecular weight of 558.48 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
• PubChem CID: 11599335
• Molecular Formula: C29H30Cl2FN3O3
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.16
• IUPAC Name: 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
• SMILES: O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
• InChI: InChI=1S/C29H30Cl2FN3O3/c30-24-5-1-18(15-25(24)31)2-6-27(36)34-11-9-20(10-12-34)28(29(37)38)35-13-7-19(8-14-35)23-17-33-26-16-21(32)3-4-22(23)26/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38)/b6-2+
• InChIKey: WPBIYPXOYPNJOR-QHHAFSJGSA-N
• XLogP: 6.20
• TPSA: 76.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid?

The IUPAC name of 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 11599335) is 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid is O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.

What is the InChIKey of 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid?

The InChIKey is WPBIYPXOYPNJOR-QHHAFSJGSA-N. The full InChI is InChI=1S/C29H30Cl2FN3O3/c30-24-5-1-18(15-25(24)31)2-6-27(36)34-11-9-20(10-12-34)28(29(37)38)35-13-7-19(8-14-35)23-17-33-26-16-21(32)3-4-22(23)26/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38)/b6-2+.

What are the key properties of 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid?

2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 558.48 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 11599335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).