N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine

C26H23N3O2S2 — CID 141134439

IUPACN-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine
SMILESO=S(=O)(c1ccccc1)n1cccc1CNCc1ccc2c(Sc3ccccc3)c[nH]c2c1
InChIInChI=1S/C26H23N3O2S2/c30-33(31,23-11-5-2-6-12-23)29-15-7-8-21(29)18-27-17-20-13-14-24-25(16-20)28-19-26(24)32-22-9-3-1-4-10-22/h1-16,19,27-28H,17-18H2
InChIKeyNTACBEXTGBORAR-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.65
Rot. Bonds8

About N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine

N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine (PubChem CID 141134439) has the molecular formula C26H23N3O2S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine
PubChem CID141134439
Molecular FormulaC26H23N3O2S2
Molecular Weight473.62 g/mol
Exact Mass473.12
IUPAC NameN-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine
SMILESO=S(=O)(c1ccccc1)n1cccc1CNCc1ccc2c(Sc3ccccc3)c[nH]c2c1
InChIInChI=1S/C26H23N3O2S2/c30-33(31,23-11-5-2-6-12-23)29-15-7-8-21(29)18-27-17-20-13-14-24-25(16-20)28-19-26(24)32-22-9-3-1-4-10-22/h1-16,19,27-28H,17-18H2
InChIKeyNTACBEXTGBORAR-UHFFFAOYSA-N
XLogP5.65
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine?
The IUPAC name of N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine (CID 141134439) is N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine.
What is the SMILES notation for N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine?
The canonical SMILES for N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine is O=S(=O)(c1ccccc1)n1cccc1CNCc1ccc2c(Sc3ccccc3)c[nH]c2c1.
What is the InChIKey of N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine?
The InChIKey is NTACBEXTGBORAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S2/c30-33(31,23-11-5-2-6-12-23)29-15-7-8-21(29)18-27-17-20-13-14-24-25(16-20)28-19-26(24)32-22-9-3-1-4-10-22/h1-16,19,27-28H,17-18H2.
What are the key properties of N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine?
N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine has a molecular weight of 473.62 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-phenylsulfanyl-1H-indol-6-yl)methanamine is sourced from PubChem (CID 141134439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).