(2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol

C23H22N2O3S2 — CID 166444040

IUPAC(2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
SMILESCc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccsc3)[C@@H](C)[C@H]2O)cc1
InChIInChI=1S/C23H22N2O3S2/c1-14-7-9-17(10-8-14)30(27,28)25-22-21(18-5-3-4-6-19(18)24-22)20(15(2)23(25)26)16-11-12-29-13-16/h3-13,15,20,23-24,26H,1-2H3/t15-,20+,23-/m1/s1
InChIKeyIPXSSJGIFMDPSM-ZNRXUEPQSA-N
MW438.57 g/mol
LogP4.83
Rot. Bonds3

About (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol

(2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol (PubChem CID 166444040) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol.

Molecular Properties

Compound Name(2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
PubChem CID166444040
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC Name(2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
SMILESCc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccsc3)[C@@H](C)[C@H]2O)cc1
InChIInChI=1S/C23H22N2O3S2/c1-14-7-9-17(10-8-14)30(27,28)25-22-21(18-5-3-4-6-19(18)24-22)20(15(2)23(25)26)16-11-12-29-13-16/h3-13,15,20,23-24,26H,1-2H3/t15-,20+,23-/m1/s1
InChIKeyIPXSSJGIFMDPSM-ZNRXUEPQSA-N
XLogP4.83
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
CID 166444043
(2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
CID 166444039
(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 139048948
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878096
1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine
CID 156696974
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878079
N-[5-benzyl-3-(4-methylphenyl)sulfonyl-4-oxo-2-thiophen-3-yl-1,3-oxazolidin-5-yl]benzamide
CID 102112995
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane
CID 139198358
2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole
CID 51357705

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The IUPAC name of (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol (CID 166444040) is (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol.
What is the SMILES notation for (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The canonical SMILES for (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol is Cc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccsc3)[C@@H](C)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The InChIKey is IPXSSJGIFMDPSM-ZNRXUEPQSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-14-7-9-17(10-8-14)30(27,28)25-22-21(18-5-3-4-6-19(18)24-22)20(15(2)23(25)26)16-11-12-29-13-16/h3-13,15,20,23-24,26H,1-2H3/t15-,20+,23-/m1/s1.
What are the key properties of (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
(2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol has a molecular weight of 438.57 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol is sourced from PubChem (CID 166444040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).