2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid

C23H25N3O4S2 — CID 59559550

IUPAC2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
SMILESCC(C)Sc1ccc(S(=O)(=O)N2CC=C(c3cn(CC(=O)O)c4cnccc34)CC2)cc1
InChIInChI=1S/C23H25N3O4S2/c1-16(2)31-18-3-5-19(6-4-18)32(29,30)26-11-8-17(9-12-26)21-14-25(15-23(27)28)22-13-24-10-7-20(21)22/h3-8,10,13-14,16H,9,11-12,15H2,1-2H3,(H,27,28)
InChIKeyOCWKQVJZUIEKKC-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.10
Rot. Bonds7

About 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid

2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid (PubChem CID 59559550) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
PubChem CID59559550
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
SMILESCC(C)Sc1ccc(S(=O)(=O)N2CC=C(c3cn(CC(=O)O)c4cnccc34)CC2)cc1
InChIInChI=1S/C23H25N3O4S2/c1-16(2)31-18-3-5-19(6-4-18)32(29,30)26-11-8-17(9-12-26)21-14-25(15-23(27)28)22-13-24-10-7-20(21)22/h3-8,10,13-14,16H,9,11-12,15H2,1-2H3,(H,27,28)
InChIKeyOCWKQVJZUIEKKC-UHFFFAOYSA-N
XLogP4.10
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid (CID 59559550) is 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid is CC(C)Sc1ccc(S(=O)(=O)N2CC=C(c3cn(CC(=O)O)c4cnccc34)CC2)cc1.
What is the InChIKey of 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid?
The InChIKey is OCWKQVJZUIEKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-16(2)31-18-3-5-19(6-4-18)32(29,30)26-11-8-17(9-12-26)21-14-25(15-23(27)28)22-13-24-10-7-20(21)22/h3-8,10,13-14,16H,9,11-12,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid?
2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid has a molecular weight of 471.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 59559550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).