(2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone

C22H23IN2O — CID 11612272

IUPAC(2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone
SMILESCN1CCCC[C@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIInChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3/t16-/m0/s1
InChIKeyKSLCYQTUSSEGPT-INIZCTEOSA-N
MW458.34 g/mol
LogP4.96
Rot. Bonds4

About (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone

(2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone (PubChem CID 11612272) has the molecular formula C22H23IN2O and a molecular weight of 458.34 g/mol. Its IUPAC name is (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone
PubChem CID11612272
Molecular FormulaC22H23IN2O
Molecular Weight458.34 g/mol
Exact Mass458.09
IUPAC Name(2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone
SMILESCN1CCCC[C@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIInChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3/t16-/m0/s1
InChIKeyKSLCYQTUSSEGPT-INIZCTEOSA-N
XLogP4.96
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone?
The IUPAC name of (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone (CID 11612272) is (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone is CN1CCCC[C@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21.
What is the InChIKey of (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone?
The InChIKey is KSLCYQTUSSEGPT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3/t16-/m0/s1.
What are the key properties of (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone?
(2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone has a molecular weight of 458.34 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone is sourced from PubChem (CID 11612272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).