1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol

C27H28N2O3S — CID 18694416

IUPAC1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol
SMILESCC(c1c(Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccc(O)cc12)C1CCCN1
InChIInChI=1S/C27H28N2O3S/c1-19(24-13-8-16-28-24)27-23-18-21(30)14-15-25(23)29(26(27)17-20-9-4-2-5-10-20)33(31,32)22-11-6-3-7-12-22/h2-7,9-12,14-15,18-19,24,28,30H,8,13,16-17H2,1H3
InChIKeyAGELVUYDGFQVMT-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.03
Rot. Bonds6

About 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol

1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol (PubChem CID 18694416) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol
PubChem CID18694416
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol
SMILESCC(c1c(Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccc(O)cc12)C1CCCN1
InChIInChI=1S/C27H28N2O3S/c1-19(24-13-8-16-28-24)27-23-18-21(30)14-15-25(23)29(26(27)17-20-9-4-2-5-10-20)33(31,32)22-11-6-3-7-12-22/h2-7,9-12,14-15,18-19,24,28,30H,8,13,16-17H2,1H3
InChIKeyAGELVUYDGFQVMT-UHFFFAOYSA-N
XLogP5.03
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol?
The IUPAC name of 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol (CID 18694416) is 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol?
The canonical SMILES for 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol is CC(c1c(Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccc(O)cc12)C1CCCN1.
What is the InChIKey of 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol?
The InChIKey is AGELVUYDGFQVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-19(24-13-8-16-28-24)27-23-18-21(30)14-15-25(23)29(26(27)17-20-9-4-2-5-10-20)33(31,32)22-11-6-3-7-12-22/h2-7,9-12,14-15,18-19,24,28,30H,8,13,16-17H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol?
1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol has a molecular weight of 460.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-benzyl-3-(1-pyrrolidin-2-ylethyl)indol-5-ol is sourced from PubChem (CID 18694416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).