2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C14H18N2O2S — CID 61355681

IUPAC2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCC(C)S(=O)(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C14H18N2O2S/c1-10(2)19(17,18)16-8-7-14-12(9-16)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3
InChIKeyHYDNWYLCNQWKRJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.26
Rot. Bonds2

About 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 61355681) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID61355681
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCC(C)S(=O)(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C14H18N2O2S/c1-10(2)19(17,18)16-8-7-14-12(9-16)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3
InChIKeyHYDNWYLCNQWKRJ-UHFFFAOYSA-N
XLogP2.26
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 107651021
2-naphthalen-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 16582503
2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602976
ethane;1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylphosphane
CID 91258224
2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602975
1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
CID 29135603
4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole
CID 24590337
6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 24590338
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
8-methyl-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58777927
(3R,4R)-1-(benzenesulfonyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrrolidin-3-ol
CID 133118876

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 61355681) is 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is CC(C)S(=O)(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is HYDNWYLCNQWKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(2)19(17,18)16-8-7-14-12(9-16)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 278.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 61355681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).