(1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C19H20N2OS — CID 100965004

IUPAC(1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc(S(=O)C[C@H]2NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C19H20N2OS/c1-13-6-8-14(9-7-13)23(22)12-18-19-16(10-11-20-18)15-4-2-3-5-17(15)21-19/h2-9,18,20-21H,10-12H2,1H3/t18-,23?/m1/s1
InChIKeyRAQNVGMFWQKUQJ-FKSKYRLFSA-N
MW324.45 g/mol
LogP3.47
Rot. Bonds3

About (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 100965004) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID100965004
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name(1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc(S(=O)C[C@H]2NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C19H20N2OS/c1-13-6-8-14(9-7-13)23(22)12-18-19-16(10-11-20-18)15-4-2-3-5-17(15)21-19/h2-9,18,20-21H,10-12H2,1H3/t18-,23?/m1/s1
InChIKeyRAQNVGMFWQKUQJ-FKSKYRLFSA-N
XLogP3.47
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanamine
CID 10014060
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanamine;dihydrochloride
CID 132585352
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11394043
1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 15293063
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
4-[2-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]ethyl]morpholine
CID 171396484
2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine
CID 14162516
1-[(4-methoxynaphthalen-1-yl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10713288

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 100965004) is (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1ccc(S(=O)C[C@H]2NCCc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is RAQNVGMFWQKUQJ-FKSKYRLFSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-13-6-8-14(9-7-13)23(22)12-18-19-16(10-11-20-18)15-4-2-3-5-17(15)21-19/h2-9,18,20-21H,10-12H2,1H3/t18-,23?/m1/s1.
What are the key properties of (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 324.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4-methylphenyl)sulfinylmethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 100965004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).