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

C29H26N2O3S — CID 166444039

IUPAC(2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
SMILESCc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccc4ccccc4c3)[C@@H](C)[C@H]2O)cc1
InChIInChI=1S/C29H26N2O3S/c1-18-11-15-23(16-12-18)35(33,34)31-28-27(24-9-5-6-10-25(24)30-28)26(19(2)29(31)32)22-14-13-20-7-3-4-8-21(20)17-22/h3-17,19,26,29-30,32H,1-2H3/t19-,26+,29-/m1/s1
InChIKeyNQBNTABGECFUHU-WBZRNCBQSA-N
MW482.61 g/mol
LogP5.92
Rot. Bonds3

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

(2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol (PubChem CID 166444039) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is (2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol.

Molecular Properties

Compound Name(2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
PubChem CID166444039
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC Name(2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
SMILESCc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccc4ccccc4c3)[C@@H](C)[C@H]2O)cc1
InChIInChI=1S/C29H26N2O3S/c1-18-11-15-23(16-12-18)35(33,34)31-28-27(24-9-5-6-10-25(24)30-28)26(19(2)29(31)32)22-14-13-20-7-3-4-8-21(20)17-22/h3-17,19,26,29-30,32H,1-2H3/t19-,26+,29-/m1/s1
InChIKeyNQBNTABGECFUHU-WBZRNCBQSA-N
XLogP5.92
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
CID 166444040
1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878096
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878079
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
1,2-bis-(4-methylphenyl)sulfonyl-5-naphthalen-2-ylpyrazolidin-3-one
CID 132547966
3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one
CID 177452758
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
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
CID 139198359
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
10H-acridin-9-one;2-methylquinoline;naphthalene-2-sulfonic acid
CID 174407426

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The IUPAC name of (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) is (2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol.
What is the SMILES notation for (2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The canonical SMILES for (2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol is Cc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccc4ccccc4c3)[C@@H](C)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The InChIKey is NQBNTABGECFUHU-WBZRNCBQSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-18-11-15-23(16-12-18)35(33,34)31-28-27(24-9-5-6-10-25(24)30-28)26(19(2)29(31)32)22-14-13-20-7-3-4-8-21(20)17-22/h3-17,19,26,29-30,32H,1-2H3/t19-,26+,29-/m1/s1.
What are the key properties of (2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
(2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol has a molecular weight of 482.61 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-yl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol is sourced from PubChem (CID 166444039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).