(3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine

C23H23ClN2O3S — CID 162398602

IUPAC(3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(Cl)cc32)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-16-4-10-20(11-5-16)30(27,28)26-15-23(2,21-12-18(24)14-25-22(21)26)13-17-6-8-19(29-3)9-7-17/h4-12,14H,13,15H2,1-3H3/t23-/m1/s1
InChIKeyULVNOPADSQZVOC-HSZRJFAPSA-N
MW442.97 g/mol
LogP4.76
Rot. Bonds5

About (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine

(3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine (PubChem CID 162398602) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name(3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine
PubChem CID162398602
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name(3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(Cl)cc32)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-16-4-10-20(11-5-16)30(27,28)26-15-23(2,21-12-18(24)14-25-22(21)26)13-17-6-8-19(29-3)9-7-17/h4-12,14H,13,15H2,1-3H3/t23-/m1/s1
InChIKeyULVNOPADSQZVOC-HSZRJFAPSA-N
XLogP4.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine?
The IUPAC name of (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine (CID 162398602) is (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine is COc1ccc(C[C@]2(C)CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(Cl)cc32)cc1.
What is the InChIKey of (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine?
The InChIKey is ULVNOPADSQZVOC-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-16-4-10-20(11-5-16)30(27,28)26-15-23(2,21-12-18(24)14-25-22(21)26)13-17-6-8-19(29-3)9-7-17/h4-12,14H,13,15H2,1-3H3/t23-/m1/s1.
What are the key properties of (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine?
(3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine has a molecular weight of 442.97 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-[(4-methoxyphenyl)methyl]-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162398602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).