(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H24N2OS — CID 11394043

IUPAC(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc([S@@](=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H24N2OS/c1-14(2)21-20-18(17-6-4-5-7-19(17)22-20)12-13-23(21)25(24)16-10-8-15(3)9-11-16/h4-11,14,21-22H,12-13H2,1-3H3/t21-,25+/m0/s1
InChIKeyHPSGWEDDJUIZKA-SQJMNOBHSA-N
MW352.50 g/mol
LogP4.75
Rot. Bonds3

About (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11394043) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11394043
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc([S@@](=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H24N2OS/c1-14(2)21-20-18(17-6-4-5-7-19(17)22-20)12-13-23(21)25(24)16-10-8-15(3)9-11-16/h4-11,14,21-22H,12-13H2,1-3H3/t21-,25+/m0/s1
InChIKeyHPSGWEDDJUIZKA-SQJMNOBHSA-N
XLogP4.75
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-diethoxybutyl)-2-(4-methylphenyl)sulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102007144
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
(1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 100965004
1-methyl-5-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrimidine-2,4-dione
CID 125174710
3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole
CID 135108679
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
2-(1-ethylpyrazol-4-yl)sulfonyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 131935677
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 11429334
[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 125169655
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one
CID 54170461

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11394043) is (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1ccc([S@@](=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)cc1.
What is the InChIKey of (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HPSGWEDDJUIZKA-SQJMNOBHSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-14(2)21-20-18(17-6-4-5-7-19(17)22-20)12-13-23(21)25(24)16-10-8-15(3)9-11-16/h4-11,14,21-22H,12-13H2,1-3H3/t21-,25+/m0/s1.
What are the key properties of (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 352.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11394043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).