(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol

C21H23N3O3S — CID 133118876

IUPAC(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1)N1C[C@@H](O)[C@H](N2CCc3[nH]c4ccccc4c3C2)C1
InChIInChI=1S/C21H23N3O3S/c25-21-14-24(28(26,27)15-6-2-1-3-7-15)13-20(21)23-11-10-19-17(12-23)16-8-4-5-9-18(16)22-19/h1-9,20-22,25H,10-14H2/t20-,21-/m1/s1
InChIKeyAAPWFTRMMDGGGF-NHCUHLMSSA-N
MW397.50 g/mol
LogP1.96
Rot. Bonds3

About (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol

(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol (PubChem CID 133118876) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol
PubChem CID133118876
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1)N1C[C@@H](O)[C@H](N2CCc3[nH]c4ccccc4c3C2)C1
InChIInChI=1S/C21H23N3O3S/c25-21-14-24(28(26,27)15-6-2-1-3-7-15)13-20(21)23-11-10-19-17(12-23)16-8-4-5-9-18(16)22-19/h1-9,20-22,25H,10-14H2/t20-,21-/m1/s1
InChIKeyAAPWFTRMMDGGGF-NHCUHLMSSA-N
XLogP1.96
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
CID 29135603
1-(benzenesulfonyl)-4-morpholin-4-ylpyrrolidin-3-ol
CID 67536684
2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602976
2-naphthalen-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 16582503
2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 61355681
2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 107651021
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione
CID 30858190
(3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol
CID 42595059
6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 24590338
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3725718

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol (CID 133118876) is (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol is O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@H](N2CCc3[nH]c4ccccc4c3C2)C1.
What is the InChIKey of (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol?
The InChIKey is AAPWFTRMMDGGGF-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-21-14-24(28(26,27)15-6-2-1-3-7-15)13-20(21)23-11-10-19-17(12-23)16-8-4-5-9-18(16)22-19/h1-9,20-22,25H,10-14H2/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol?
(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol has a molecular weight of 397.50 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 133118876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).