3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole

C21H26N4O3S — CID 110197602

IUPAC3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C
InChIInChI=1S/C21H26N4O3S/c1-14-19(15(2)28-23-14)29(26,27)25-12-9-21(10-13-25)20-17(8-11-24(21)3)16-6-4-5-7-18(16)22-20/h4-7,22H,8-13H2,1-3H3
InChIKeyRWKSTDVWAMPNHW-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.94
Rot. Bonds2

About 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole

3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole (PubChem CID 110197602) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole
PubChem CID110197602
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C
InChIInChI=1S/C21H26N4O3S/c1-14-19(15(2)28-23-14)29(26,27)25-12-9-21(10-13-25)20-17(8-11-24(21)3)16-6-4-5-7-18(16)22-20/h4-7,22H,8-13H2,1-3H3
InChIKeyRWKSTDVWAMPNHW-UHFFFAOYSA-N
XLogP2.94
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-1,2-oxazole-4-sulfonamide
CID 11234629
N-(3,4-Dimethyl-isoxazol-5-yl)-2-(1H-indol-3-yl)-benzenesulfonamide
CID 9799352
N-(3,4-Dimethyl-isoxazol-5-yl)-2-(1H-indol-2-yl)-benzenesulfonamide
CID 9864017
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide
CID 5307124
US10660877, Example 443
CID 134330063
US10385036, Example 30
CID 139417772
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 49655624
3,5-Dimethyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,2-oxazole
CID 118705920
N-(3,4-dimethylisoxazol-5-yl)-4-[(1H-indol-3-ylmethylene)amino]benzenesulfonamide
CID 136167882
3,5-dimethyl-N-[2-(4-methylpiperazine-1-carbonyl)-1H-indol-3-yl]-1,2-oxazole-4-sulfonamide
CID 172435592
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N,N-diethyl-1H-indole-2-carboxamide
CID 172438584
3,5-Dimethyl-4-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylsulfonyl-1,2-oxazole
CID 110197570

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole (CID 110197602) is 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C.
What is the InChIKey of 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole?
The InChIKey is RWKSTDVWAMPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14-19(15(2)28-23-14)29(26,27)25-12-9-21(10-13-25)20-17(8-11-24(21)3)16-6-4-5-7-18(16)22-20/h4-7,22H,8-13H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole?
3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole has a molecular weight of 414.53 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)sulfonyl-1,2-oxazole is sourced from PubChem (CID 110197602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).