1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid

C22H24N2O4S — CID 53213423

IUPAC1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(Cn2ccc3cc(S(=O)(=O)N4CCC(C(=O)O)CC4)ccc32)cc1
InChIInChI=1S/C22H24N2O4S/c1-16-2-4-17(5-3-16)15-23-11-8-19-14-20(6-7-21(19)23)29(27,28)24-12-9-18(10-13-24)22(25)26/h2-8,11,14,18H,9-10,12-13,15H2,1H3,(H,25,26)
InChIKeyHBSJNWLVCKAXRA-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.48
Rot. Bonds5

About 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid

1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 53213423) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid
PubChem CID53213423
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(Cn2ccc3cc(S(=O)(=O)N4CCC(C(=O)O)CC4)ccc32)cc1
InChIInChI=1S/C22H24N2O4S/c1-16-2-4-17(5-3-16)15-23-11-8-19-14-20(6-7-21(19)23)29(27,28)24-12-9-18(10-13-24)22(25)26/h2-8,11,14,18H,9-10,12-13,15H2,1H3,(H,25,26)
InChIKeyHBSJNWLVCKAXRA-UHFFFAOYSA-N
XLogP3.48
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylindol-5-yl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 20876953
1-(1-ethylindol-5-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 20966183
2-(5-piperidin-1-ylsulfonylindol-1-yl)acetic acid
CID 20888287
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92751286
[1-(1-ethylindol-5-yl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 20966171
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-cyclopropylacetamide
CID 20918962
1-(1-ethylindol-5-yl)sulfonyl-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 20966208
1-(1-ethylindol-5-yl)sulfonyl-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide
CID 20966193
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
N-cyclohexyl-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 46278693

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid (CID 53213423) is 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid is Cc1ccc(Cn2ccc3cc(S(=O)(=O)N4CCC(C(=O)O)CC4)ccc32)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is HBSJNWLVCKAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16-2-4-17(5-3-16)15-23-11-8-19-14-20(6-7-21(19)23)29(27,28)24-12-9-18(10-13-24)22(25)26/h2-8,11,14,18H,9-10,12-13,15H2,1H3,(H,25,26).
What are the key properties of 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid?
1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 412.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 53213423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).