[1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone

C20H13ClN2O3S — CID 67035769

IUPAC[1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1c(Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H13ClN2O3S/c21-18-16-8-4-5-9-17(16)23(27(25,26)15-6-2-1-3-7-15)19(18)20(24)14-10-12-22-13-11-14/h1-13H
InChIKeyBOLHUTMFMQUYCD-UHFFFAOYSA-N
MW396.86 g/mol
LogP4.16
Rot. Bonds4

About [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone

[1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone (PubChem CID 67035769) has the molecular formula C20H13ClN2O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone
PubChem CID67035769
Molecular FormulaC20H13ClN2O3S
Molecular Weight396.86 g/mol
Exact Mass396.03
IUPAC Name[1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1c(Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H13ClN2O3S/c21-18-16-8-4-5-9-17(16)23(27(25,26)15-6-2-1-3-7-15)19(18)20(24)14-10-12-22-13-11-14/h1-13H
InChIKeyBOLHUTMFMQUYCD-UHFFFAOYSA-N
XLogP4.16
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone (CID 67035769) is [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)c1c(Cl)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is BOLHUTMFMQUYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3S/c21-18-16-8-4-5-9-17(16)23(27(25,26)15-6-2-1-3-7-15)19(18)20(24)14-10-12-22-13-11-14/h1-13H.
What are the key properties of [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone?
[1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 396.86 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 67035769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).