1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole

C22H18N2OS — CID 136811326

IUPAC1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESO=S(CC1=NCCc2c1[nH]c1ccccc21)c1cccc2ccccc12
InChIInChI=1S/C22H18N2OS/c25-26(21-11-5-7-15-6-1-2-8-16(15)21)14-20-22-18(12-13-23-20)17-9-3-4-10-19(17)24-22/h1-11,24H,12-14H2
InChIKeyONZRUHOPEMLNPZ-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.47
Rot. Bonds3

About 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole

1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 136811326) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID136811326
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC Name1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESO=S(CC1=NCCc2c1[nH]c1ccccc21)c1cccc2ccccc12
InChIInChI=1S/C22H18N2OS/c25-26(21-11-5-7-15-6-1-2-8-16(15)21)14-20-22-18(12-13-23-20)17-9-3-4-10-19(17)24-22/h1-11,24H,12-14H2
InChIKeyONZRUHOPEMLNPZ-UHFFFAOYSA-N
XLogP4.47
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.47
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

1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
CID 135755225
1-(4-methylphenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 132837986
1-(4-chlorophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11242982
(3-bromophenyl)-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methanone
CID 71423282
N-[1-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethyl]formamide
CID 136661005
1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11426319
2,5,27-triazaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3(15),4(12),6,8,10,16,20(28),21,23,25-undecaene
CID 14318406
benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate
CID 174713137
7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 155780424
2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid
CID 137177310
2-(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetamide
CID 136594970
ethane;N-methyl-N-(piperidin-4-ylmethyl)naphthalene-1-sulfinamide
CID 142910612

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 136811326) is 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole is O=S(CC1=NCCc2c1[nH]c1ccccc21)c1cccc2ccccc12.
What is the InChIKey of 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is ONZRUHOPEMLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c25-26(21-11-5-7-15-6-1-2-8-16(15)21)14-20-22-18(12-13-23-20)17-9-3-4-10-19(17)24-22/h1-11,24H,12-14H2.
What are the key properties of 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 358.47 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylsulfinylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 136811326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).