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

C20H19ClN2O3S — CID 56683432

IUPAC1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
SMILESCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19ClN2O3S/c1-22-11-18(19(21)13-22)17-12-23(20-9-8-14(26-2)10-16(17)20)27(24,25)15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3
InChIKeyFEJYXUSNDZMQOV-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.78
Rot. Bonds4

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

1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole (PubChem CID 56683432) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
PubChem CID56683432
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
SMILESCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19ClN2O3S/c1-22-11-18(19(21)13-22)17-12-23(20-9-8-14(26-2)10-16(17)20)27(24,25)15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3
InChIKeyFEJYXUSNDZMQOV-UHFFFAOYSA-N
XLogP3.78
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.78
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-methoxyindole?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole (CID 56683432) is 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole is COc1ccc2c(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-methoxyindole?
The InChIKey is FEJYXUSNDZMQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-22-11-18(19(21)13-22)17-12-23(20-9-8-14(26-2)10-16(17)20)27(24,25)15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole?
1-(benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole has a molecular weight of 402.90 g/mol, XLogP of 3.78, 4 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-methoxyindole is sourced from PubChem (CID 56683432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).