N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide

C22H22N4O3S — CID 155258102

IUPACN-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide
SMILESO=S(=O)(Nc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1ncco1
InChIInChI=1S/C22H22N4O3S/c27-30(28,22-23-9-11-29-22)25-19-5-3-4-16(12-19)17-8-10-26(14-17)15-18-13-24-21-7-2-1-6-20(18)21/h1-7,9,11-13,17,24-25H,8,10,14-15H2
InChIKeyPFMWOTVPTFIGBU-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.95
Rot. Bonds6

About N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide

N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide (PubChem CID 155258102) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide
PubChem CID155258102
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide
SMILESO=S(=O)(Nc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1ncco1
InChIInChI=1S/C22H22N4O3S/c27-30(28,22-23-9-11-29-22)25-19-5-3-4-16(12-19)17-8-10-26(14-17)15-18-13-24-21-7-2-1-6-20(18)21/h1-7,9,11-13,17,24-25H,8,10,14-15H2
InChIKeyPFMWOTVPTFIGBU-UHFFFAOYSA-N
XLogP3.95
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-5-sulfonamide
CID 155258209
N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]cyclobutanesulfinamide
CID 155258130
3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]benzamide
CID 155258172
3-[[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole
CID 155258071
5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol
CID 155258161
3-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1H-indole
CID 127247080
3-[[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methyl]-1H-indole
CID 124970706
4-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 155258244
7-[(3R)-1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124954952
2-(furan-2-yl)-5-[(3S)-1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137269
2-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 75615332
deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane
CID 158056167

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide?
The IUPAC name of N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide (CID 155258102) is N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide.
What is the SMILES notation for N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide?
The canonical SMILES for N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide is O=S(=O)(Nc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1ncco1.
What is the InChIKey of N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide?
The InChIKey is PFMWOTVPTFIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-30(28,22-23-9-11-29-22)25-19-5-3-4-16(12-19)17-8-10-26(14-17)15-18-13-24-21-7-2-1-6-20(18)21/h1-7,9,11-13,17,24-25H,8,10,14-15H2.
What are the key properties of N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide?
N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide has a molecular weight of 422.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide is sourced from PubChem (CID 155258102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).