2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole

C28H26N2O5S — CID 71546668

IUPAC2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole
SMILESCOc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C28H26N2O5S/c1-33-25-16-19(17-26(34-2)28(25)35-3)15-23-22-11-7-8-12-24(22)29-27(23)20-13-14-30(18-20)36(31,32)21-9-5-4-6-10-21/h4-14,16-18,29H,15H2,1-3H3
InChIKeyKTTHUXOEXYKHFJ-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.49
Rot. Bonds8

About 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole

2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole (PubChem CID 71546668) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole
PubChem CID71546668
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole
SMILESCOc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C28H26N2O5S/c1-33-25-16-19(17-26(34-2)28(25)35-3)15-23-22-11-7-8-12-24(22)29-27(23)20-13-14-30(18-20)36(31,32)21-9-5-4-6-10-21/h4-14,16-18,29H,15H2,1-3H3
InChIKeyKTTHUXOEXYKHFJ-UHFFFAOYSA-N
XLogP5.49
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole (CID 71546668) is 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole is COc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole?
The InChIKey is KTTHUXOEXYKHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-33-25-16-19(17-26(34-2)28(25)35-3)15-23-22-11-7-8-12-24(22)29-27(23)20-13-14-30(18-20)36(31,32)21-9-5-4-6-10-21/h4-14,16-18,29H,15H2,1-3H3.
What are the key properties of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole?
2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole has a molecular weight of 502.59 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole is sourced from PubChem (CID 71546668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).