[3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol

C21H19N3O3S2 — CID 143364158

IUPAC[3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol
SMILESC=C1CN(c2ccnc3[nH]c4ccc(CS(=O)(=O)c5cccs5)cc4c23)C1CO
InChIInChI=1S/C21H19N3O3S2/c1-13-10-24(18(13)11-25)17-6-7-22-21-20(17)15-9-14(4-5-16(15)23-21)12-29(26,27)19-3-2-8-28-19/h2-9,18,25H,1,10-12H2,(H,22,23)
InChIKeyGDRDLSPSTUKHDQ-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.49
Rot. Bonds5

About [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol

[3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol (PubChem CID 143364158) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol.

Molecular Properties

Compound Name[3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol
PubChem CID143364158
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name[3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol
SMILESC=C1CN(c2ccnc3[nH]c4ccc(CS(=O)(=O)c5cccs5)cc4c23)C1CO
InChIInChI=1S/C21H19N3O3S2/c1-13-10-24(18(13)11-25)17-6-7-22-21-20(17)15-9-14(4-5-16(15)23-21)12-29(26,27)19-3-2-8-28-19/h2-9,18,25H,1,10-12H2,(H,22,23)
InChIKeyGDRDLSPSTUKHDQ-UHFFFAOYSA-N
XLogP3.49
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole
CID 58790759
N-methyl-N-[4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
CID 58790792
N-methyl-N-[4-(methylamino)-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
CID 58790562
3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 2819655
2-(9H-pyrido[2,3-b]indol-6-yl)ethanol
CID 69258073
4-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664544
N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
CID 143364315
N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
CID 11999407
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
CID 11999521
1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone
CID 166512178
5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 28942591

Frequently Asked Questions

What is the IUPAC name of [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol?
The IUPAC name of [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol (CID 143364158) is [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol.
What is the SMILES notation for [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol?
The canonical SMILES for [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol is C=C1CN(c2ccnc3[nH]c4ccc(CS(=O)(=O)c5cccs5)cc4c23)C1CO.
What is the InChIKey of [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol?
The InChIKey is GDRDLSPSTUKHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-13-10-24(18(13)11-25)17-6-7-22-21-20(17)15-9-14(4-5-16(15)23-21)12-29(26,27)19-3-2-8-28-19/h2-9,18,25H,1,10-12H2,(H,22,23).
What are the key properties of [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol?
[3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol has a molecular weight of 425.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylidene-1-[6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indol-4-yl]azetidin-2-yl]methanol is sourced from PubChem (CID 143364158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).