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

C25H23ClN2O3S — CID 166444043

IUPAC(2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
SMILESCc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccc(Cl)cc3)[C@@H](C)[C@H]2O)cc1
InChIInChI=1S/C25H23ClN2O3S/c1-15-7-13-19(14-8-15)32(30,31)28-24-23(20-5-3-4-6-21(20)27-24)22(16(2)25(28)29)17-9-11-18(26)12-10-17/h3-14,16,22,25,27,29H,1-2H3/t16-,22+,25-/m1/s1
InChIKeyBSQVKSPJILNGGL-QOFFVNHYSA-N
MW466.99 g/mol
LogP5.43
Rot. Bonds3

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

(2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol (PubChem CID 166444043) has the molecular formula C25H23ClN2O3S and a molecular weight of 466.99 g/mol. Its IUPAC name is (2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol.

Molecular Properties

Compound Name(2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
PubChem CID166444043
Molecular FormulaC25H23ClN2O3S
Molecular Weight466.99 g/mol
Exact Mass466.11
IUPAC Name(2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
SMILESCc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccc(Cl)cc3)[C@@H](C)[C@H]2O)cc1
InChIInChI=1S/C25H23ClN2O3S/c1-15-7-13-19(14-8-15)32(30,31)28-24-23(20-5-3-4-6-21(20)27-24)22(16(2)25(28)29)17-9-11-18(26)12-10-17/h3-14,16,22,25,27,29H,1-2H3/t16-,22+,25-/m1/s1
InChIKeyBSQVKSPJILNGGL-QOFFVNHYSA-N
XLogP5.43
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole
CID 56954897
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878079
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one
CID 53475181

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The IUPAC name of (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) is (2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol.
What is the SMILES notation for (2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The canonical SMILES for (2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol is Cc1ccc(S(=O)(=O)N2c3[nH]c4ccccc4c3[C@H](c3ccc(Cl)cc3)[C@@H](C)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
The InChIKey is BSQVKSPJILNGGL-QOFFVNHYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S/c1-15-7-13-19(14-8-15)32(30,31)28-24-23(20-5-3-4-6-21(20)27-24)22(16(2)25(28)29)17-9-11-18(26)12-10-17/h3-14,16,22,25,27,29H,1-2H3/t16-,22+,25-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol?
(2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol has a molecular weight of 466.99 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol is sourced from PubChem (CID 166444043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).