[4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate

C23H27N2O2S- — CID 174789964

IUPAC[4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate
SMILESCc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C23H28N2O2S/c1-16-13-17(2)23-20(10-11-24-23)21(16)14-25-12-4-3-5-22(25)19-8-6-18(7-9-19)15-28(26)27/h6-11,13,22,24H,3-5,12,14-15H2,1-2H3,(H,26,27)/p-1
InChIKeyHRSROGMMRAXPON-UHFFFAOYSA-M
MW395.55 g/mol
LogP4.89
Rot. Bonds5

About [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate

[4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate (PubChem CID 174789964) has the molecular formula C23H27N2O2S- and a molecular weight of 395.55 g/mol. Its IUPAC name is [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate
PubChem CID174789964
Molecular FormulaC23H27N2O2S-
Molecular Weight395.55 g/mol
Exact Mass395.18
IUPAC Name[4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate
SMILESCc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C23H28N2O2S/c1-16-13-17(2)23-20(10-11-24-23)21(16)14-25-12-4-3-5-22(25)19-8-6-18(7-9-19)15-28(26)27/h6-11,13,22,24H,3-5,12,14-15H2,1-2H3,(H,26,27)/p-1
InChIKeyHRSROGMMRAXPON-UHFFFAOYSA-M
XLogP4.89
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzamide
CID 124673699
4-[1-[(5-chloro-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzamide
CID 90466305
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid
CID 121362634
2-amino-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-N-methyl-2-phenylpiperidin-4-amine
CID 125493472
4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid
CID 134382409
4-(azetidin-1-ylmethyl)-5,7-dimethyl-1H-indole
CID 134382573
5-cyclopropyl-7-methyl-4-(piperidin-1-ylmethyl)-1H-indole
CID 131994973
4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate (CID 174789964) is [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate is Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(CS(=O)[O-])cc1.
What is the InChIKey of [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate?
The InChIKey is HRSROGMMRAXPON-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28N2O2S/c1-16-13-17(2)23-20(10-11-24-23)21(16)14-25-12-4-3-5-22(25)19-8-6-18(7-9-19)15-28(26)27/h6-11,13,22,24H,3-5,12,14-15H2,1-2H3,(H,26,27)/p-1.
What are the key properties of [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate?
[4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate has a molecular weight of 395.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174789964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).