(6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone

C21H23ClN2OS — CID 58863473

IUPAC(6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone
SMILESC[C@@H]1CC(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C21H23ClN2OS/c1-13-11-24(14(2)7-17(13)8-15-4-6-26-12-15)21(25)18-9-16-3-5-23-20(16)10-19(18)22/h3-6,9-10,12-14,17,23H,7-8,11H2,1-2H3/t13-,14+,17?/m0/s1
InChIKeyCJIJRALZJSBNSF-RFOFMGPBSA-N
MW386.95 g/mol
LogP5.61
Rot. Bonds3

About (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone

(6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone (PubChem CID 58863473) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone
PubChem CID58863473
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name(6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone
SMILESC[C@@H]1CC(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C21H23ClN2OS/c1-13-11-24(14(2)7-17(13)8-15-4-6-26-12-15)21(25)18-9-16-3-5-23-20(16)10-19(18)22/h3-6,9-10,12-14,17,23H,7-8,11H2,1-2H3/t13-,14+,17?/m0/s1
InChIKeyCJIJRALZJSBNSF-RFOFMGPBSA-N
XLogP5.61
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone (CID 58863473) is (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone is C[C@@H]1CC(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2cc[nH]c2cc1Cl.
What is the InChIKey of (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is CJIJRALZJSBNSF-RFOFMGPBSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-13-11-24(14(2)7-17(13)8-15-4-6-26-12-15)21(25)18-9-16-3-5-23-20(16)10-19(18)22/h3-6,9-10,12-14,17,23H,7-8,11H2,1-2H3/t13-,14+,17?/m0/s1.
What are the key properties of (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone?
(6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 386.95 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1H-indol-5-yl)-[(2R,5R)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58863473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).