3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid

C17H23N3O4S — CID 166239289

IUPAC3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N1CCC(c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H23N3O4S/c1-19(9-8-17(21)22)25(23,24)20-10-6-13(7-11-20)16-12-14-4-2-3-5-15(14)18-16/h2-5,12-13,18H,6-11H2,1H3,(H,21,22)
InChIKeyDUFJRMKVQBEKNU-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.00
Rot. Bonds6

About 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid

3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid (PubChem CID 166239289) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid
PubChem CID166239289
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N1CCC(c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H23N3O4S/c1-19(9-8-17(21)22)25(23,24)20-10-6-13(7-11-20)16-12-14-4-2-3-5-15(14)18-16/h2-5,12-13,18H,6-11H2,1H3,(H,21,22)
InChIKeyDUFJRMKVQBEKNU-UHFFFAOYSA-N
XLogP2.00
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-indol-2-yl)-N-phenylmethoxypiperidine-1-carboxamide
CID 95164710
3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid
CID 114081825
2-[4-(1H-indol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51097289
2-[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087902
N-cyclopropyl-2-[4-(1H-indol-2-yl)piperidin-1-yl]propanamide
CID 51097283
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole
CID 113087895
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid
CID 106835695
3-[(2R)-2-(1H-indol-2-yl)piperidin-1-yl]propanoic acid
CID 124704455
4-(1H-indol-2-yl)-N-(2-methyltetrazol-5-yl)piperidine-1-carboxamide
CID 136563655
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-[4-(1H-indol-2-yl)piperidin-1-yl]acetamide
CID 52538400
[2-(dimethylamino)-4-pyridinyl]-[4-(1H-indol-2-yl)piperidin-1-yl]methanone
CID 51097128
2-[4-(1H-indol-2-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 155947044

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid (CID 166239289) is 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)N1CCC(c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid?
The InChIKey is DUFJRMKVQBEKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-19(9-8-17(21)22)25(23,24)20-10-6-13(7-11-20)16-12-14-4-2-3-5-15(14)18-16/h2-5,12-13,18H,6-11H2,1H3,(H,21,22).
What are the key properties of 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid?
3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid has a molecular weight of 365.46 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 166239289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).