4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid

C23H26ClN3O2 — CID 146575365

IUPAC4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)O)CC4)cc3c2C(C)C)cc(Cl)n1
InChIInChI=1S/C23H26ClN3O2/c1-13(2)21-18-11-16(15-6-8-27(9-7-15)23(28)29)4-5-19(18)26-22(21)17-10-14(3)25-20(24)12-17/h4-5,10-13,15,26H,6-9H2,1-3H3,(H,28,29)
InChIKeyOTSCEYCWZVJXHD-UHFFFAOYSA-N
MW411.93 g/mol
LogP6.17
Rot. Bonds3

About 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid

4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid (PubChem CID 146575365) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid
PubChem CID146575365
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)O)CC4)cc3c2C(C)C)cc(Cl)n1
InChIInChI=1S/C23H26ClN3O2/c1-13(2)21-18-11-16(15-6-8-27(9-7-15)23(28)29)4-5-19(18)26-22(21)17-10-14(3)25-20(24)12-17/h4-5,10-13,15,26H,6-9H2,1-3H3,(H,28,29)
InChIKeyOTSCEYCWZVJXHD-UHFFFAOYSA-N
XLogP6.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid (CID 146575365) is 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)O)CC4)cc3c2C(C)C)cc(Cl)n1.
What is the InChIKey of 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid?
The InChIKey is OTSCEYCWZVJXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-13(2)21-18-11-16(15-6-8-27(9-7-15)23(28)29)4-5-19(18)26-22(21)17-10-14(3)25-20(24)12-17/h4-5,10-13,15,26H,6-9H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid?
4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid has a molecular weight of 411.93 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146575365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).