1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole

C22H23ClN2O3S — CID 56680277

IUPAC1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole
SMILESCC(C)Oc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23ClN2O3S/c1-15(2)28-16-9-10-22-18(11-16)19(20-12-24(3)14-21(20)23)13-25(22)29(26,27)17-7-5-4-6-8-17/h4-11,13,15H,12,14H2,1-3H3
InChIKeyDOXISHUNTFXPQC-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.56
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole

1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole (PubChem CID 56680277) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole
PubChem CID56680277
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole
SMILESCC(C)Oc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23ClN2O3S/c1-15(2)28-16-9-10-22-18(11-16)19(20-12-24(3)14-21(20)23)13-25(22)29(26,27)17-7-5-4-6-8-17/h4-11,13,15H,12,14H2,1-3H3
InChIKeyDOXISHUNTFXPQC-UHFFFAOYSA-N
XLogP4.56
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole (CID 56680277) is 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole is CC(C)Oc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole?
The InChIKey is DOXISHUNTFXPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-15(2)28-16-9-10-22-18(11-16)19(20-12-24(3)14-21(20)23)13-25(22)29(26,27)17-7-5-4-6-8-17/h4-11,13,15H,12,14H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole?
1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole has a molecular weight of 430.96 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-propan-2-yloxyindole is sourced from PubChem (CID 56680277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).