1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one

C21H21N3O3S — CID 29135603

IUPAC1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C21H21N3O3S/c25-21-6-3-12-24(21)15-7-9-16(10-8-15)28(26,27)23-13-11-20-18(14-23)17-4-1-2-5-19(17)22-20/h1-2,4-5,7-10,22H,3,6,11-14H2
InChIKeyDNRNTPZGIJNBQY-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.04
Rot. Bonds3

About 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one

1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one (PubChem CID 29135603) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
PubChem CID29135603
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C21H21N3O3S/c25-21-6-3-12-24(21)15-7-9-16(10-8-15)28(26,27)23-13-11-20-18(14-23)17-4-1-2-5-19(17)22-20/h1-2,4-5,7-10,22H,3,6,11-14H2
InChIKeyDNRNTPZGIJNBQY-UHFFFAOYSA-N
XLogP3.04
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602976
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CID 16582503
2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 24590338
(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol
CID 133118876
2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 61355681
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089606
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one
CID 110727957
2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 107651021
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole
CID 24590337

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one (CID 29135603) is 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3C2)cc1.
What is the InChIKey of 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one?
The InChIKey is DNRNTPZGIJNBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-21-6-3-12-24(21)15-7-9-16(10-8-15)28(26,27)23-13-11-20-18(14-23)17-4-1-2-5-19(17)22-20/h1-2,4-5,7-10,22H,3,6,11-14H2.
What are the key properties of 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one?
1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one has a molecular weight of 395.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 29135603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).