2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole

C29H38ClFN4 — CID 134329275

IUPAC2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
SMILESCCc1c(-c2cc(Cl)ncc2F)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C29H38ClFN4/c1-4-23-24-15-21(5-6-27(24)33-29(23)25-16-28(30)32-17-26(25)31)20-7-13-35(14-8-20)22-9-11-34(12-10-22)18-19(2)3/h5-6,15-17,19-20,22,33H,4,7-14,18H2,1-3H3
InChIKeyKSXRLVQWUXLZCL-UHFFFAOYSA-N
MW497.10 g/mol
LogP6.88
Rot. Bonds6

About 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole

2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole (PubChem CID 134329275) has the molecular formula C29H38ClFN4 and a molecular weight of 497.10 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
PubChem CID134329275
Molecular FormulaC29H38ClFN4
Molecular Weight497.10 g/mol
Exact Mass496.28
IUPAC Name2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
SMILESCCc1c(-c2cc(Cl)ncc2F)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C29H38ClFN4/c1-4-23-24-15-21(5-6-27(24)33-29(23)25-16-28(30)32-17-26(25)31)20-7-13-35(14-8-20)22-9-11-34(12-10-22)18-19(2)3/h5-6,15-17,19-20,22,33H,4,7-14,18H2,1-3H3
InChIKeyKSXRLVQWUXLZCL-UHFFFAOYSA-N
XLogP6.88
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.10
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The IUPAC name of 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole (CID 134329275) is 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole is CCc1c(-c2cc(Cl)ncc2F)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12.
What is the InChIKey of 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The InChIKey is KSXRLVQWUXLZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4/c1-4-23-24-15-21(5-6-27(24)33-29(23)25-16-28(30)32-17-26(25)31)20-7-13-35(14-8-20)22-9-11-34(12-10-22)18-19(2)3/h5-6,15-17,19-20,22,33H,4,7-14,18H2,1-3H3.
What are the key properties of 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole has a molecular weight of 497.10 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoro-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 134329275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).