2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

C29H30ClF2N3O3 — CID 11577470

About 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 11577470) has the molecular formula C29H30ClF2N3O3 and a molecular weight of 542.03 g/mol. Its IUPAC name is 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
• PubChem CID: 11577470
• Molecular Formula: C29H30ClF2N3O3
• Molecular Weight: 542.03 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
• SMILES: O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C29H30ClF2N3O3/c30-21-2-3-24-25(17-33-26(24)15-21)19-5-11-35(12-6-19)28(29(37)38)20-7-9-34(10-8-20)27(36)4-1-18-13-22(31)16-23(32)14-18/h1-4,13-17,19-20,28,33H,5-12H2,(H,37,38)/b4-1+
• InChIKey: OPMPEQCOXDYOIJ-DAFODLJHSA-N
• XLogP: 5.68
• 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	542.03
LogP ≤ 5	5.68
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-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 11577470) is 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3cc(Cl)ccc23)CC1.

What is the InChIKey of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

The InChIKey is OPMPEQCOXDYOIJ-DAFODLJHSA-N. The full InChI is InChI=1S/C29H30ClF2N3O3/c30-21-2-3-24-25(17-33-26(24)15-21)19-5-11-35(12-6-19)28(29(37)38)20-7-9-34(10-8-20)27(36)4-1-18-13-22(31)16-23(32)14-18/h1-4,13-17,19-20,28,33H,5-12H2,(H,37,38)/b4-1+.

What are the key properties of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 542.03 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11577470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).