3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one

C23H26N2O3S — CID 157125741

IUPAC3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)CC2CCCCC2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C23H26N2O3S/c26-23(22-14-19-15-24-13-12-21(19)25-22)11-8-17-6-9-20(10-7-17)29(27,28)16-18-4-2-1-3-5-18/h6-7,9-10,12-15,18,25H,1-5,8,11,16H2
InChIKeyAIMGVDGGTVXWCG-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.73
Rot. Bonds7

About 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one

3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one (PubChem CID 157125741) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one
PubChem CID157125741
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)CC2CCCCC2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C23H26N2O3S/c26-23(22-14-19-15-24-13-12-21(19)25-22)11-8-17-6-9-20(10-7-17)29(27,28)16-18-4-2-1-3-5-18/h6-7,9-10,12-15,18,25H,1-5,8,11,16H2
InChIKeyAIMGVDGGTVXWCG-UHFFFAOYSA-N
XLogP4.73
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one?
The IUPAC name of 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one (CID 157125741) is 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one?
The canonical SMILES for 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)CC2CCCCC2)cc1)c1cc2cnccc2[nH]1.
What is the InChIKey of 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one?
The InChIKey is AIMGVDGGTVXWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c26-23(22-14-19-15-24-13-12-21(19)25-22)11-8-17-6-9-20(10-7-17)29(27,28)16-18-4-2-1-3-5-18/h6-7,9-10,12-15,18,25H,1-5,8,11,16H2.
What are the key properties of 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one?
3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one has a molecular weight of 410.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethylsulfonyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-1-one is sourced from PubChem (CID 157125741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).