1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole

C32H30N2O2S — CID 141064066

IUPAC1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole
SMILESO=S(=O)(c1ccc(Cc2ccccc2)cc1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C32H30N2O2S/c35-37(36,29-17-15-26(16-18-29)21-25-9-3-1-4-10-25)34-24-31(30-13-7-8-14-32(30)34)28-19-20-33(23-28)22-27-11-5-2-6-12-27/h1-18,24,28H,19-23H2
InChIKeyBGQDDFNHPMGGHP-UHFFFAOYSA-N
MW506.67 g/mol
LogP6.46
Rot. Bonds7

About 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole

1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole (PubChem CID 141064066) has the molecular formula C32H30N2O2S and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole.

Molecular Properties

Compound Name1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole
PubChem CID141064066
Molecular FormulaC32H30N2O2S
Molecular Weight506.67 g/mol
Exact Mass506.20
IUPAC Name1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole
SMILESO=S(=O)(c1ccc(Cc2ccccc2)cc1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C32H30N2O2S/c35-37(36,29-17-15-26(16-18-29)21-25-9-3-1-4-10-25)34-24-31(30-13-7-8-14-32(30)34)28-19-20-33(23-28)22-27-11-5-2-6-12-27/h1-18,24,28H,19-23H2
InChIKeyBGQDDFNHPMGGHP-UHFFFAOYSA-N
XLogP6.46
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole?
The IUPAC name of 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole (CID 141064066) is 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole.
What is the SMILES notation for 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole?
The canonical SMILES for 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole is O=S(=O)(c1ccc(Cc2ccccc2)cc1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21.
What is the InChIKey of 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole?
The InChIKey is BGQDDFNHPMGGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O2S/c35-37(36,29-17-15-26(16-18-29)21-25-9-3-1-4-10-25)34-24-31(30-13-7-8-14-32(30)34)28-19-20-33(23-28)22-27-11-5-2-6-12-27/h1-18,24,28H,19-23H2.
What are the key properties of 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole?
1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole has a molecular weight of 506.67 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)sulfonyl-3-(1-benzylpyrrolidin-3-yl)indole is sourced from PubChem (CID 141064066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).