2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H28N2O2S — CID 21048890

IUPAC2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1ccccc1)C1(CCCN2CCc3c([nH]c4ccccc34)C2)CCC1
InChIInChI=1S/C24H28N2O2S/c27-29(28,19-8-2-1-3-9-19)24(13-6-14-24)15-7-16-26-17-12-21-20-10-4-5-11-22(20)25-23(21)18-26/h1-5,8-11,25H,6-7,12-18H2
InChIKeyRURZNIKWHODTNY-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.70
Rot. Bonds6

About 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 21048890) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID21048890
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=S(=O)(c1ccccc1)C1(CCCN2CCc3c([nH]c4ccccc34)C2)CCC1
InChIInChI=1S/C24H28N2O2S/c27-29(28,19-8-2-1-3-9-19)24(13-6-14-24)15-7-16-26-17-12-21-20-10-4-5-11-22(20)25-23(21)18-26/h1-5,8-11,25H,6-7,12-18H2
InChIKeyRURZNIKWHODTNY-UHFFFAOYSA-N
XLogP4.70
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.70
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-[1-(benzenesulfonyl)cyclobutyl]butyl]-3,4-dihydro-1H-isoquinoline
CID 21048858
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
N-phenylmethoxy-8-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)octanamide
CID 86591429
2-(3-phenoxypropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 22980542
2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 136550652
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 95218444
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
CID 155549427
1-(benzylamino)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
CID 154638273

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 21048890) is 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is O=S(=O)(c1ccccc1)C1(CCCN2CCc3c([nH]c4ccccc34)C2)CCC1.
What is the InChIKey of 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RURZNIKWHODTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c27-29(28,19-8-2-1-3-9-19)24(13-6-14-24)15-7-16-26-17-12-21-20-10-4-5-11-22(20)25-23(21)18-26/h1-5,8-11,25H,6-7,12-18H2.
What are the key properties of 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 408.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 21048890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).