N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide

C20H20N2O2S2 — CID 55827003

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide
SMILESCCOc1ccc2cc(C(=O)Nc3cccc(C4SCCS4)c3)[nH]c2c1
InChIInChI=1S/C20H20N2O2S2/c1-2-24-16-7-6-13-11-18(22-17(13)12-16)19(23)21-15-5-3-4-14(10-15)20-25-8-9-26-20/h3-7,10-12,20,22H,2,8-9H2,1H3,(H,21,23)
InChIKeyAUPMZGZGNJGUCG-UHFFFAOYSA-N
MW384.53 g/mol
LogP5.30
Rot. Bonds5

About N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide (PubChem CID 55827003) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide
PubChem CID55827003
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide
SMILESCCOc1ccc2cc(C(=O)Nc3cccc(C4SCCS4)c3)[nH]c2c1
InChIInChI=1S/C20H20N2O2S2/c1-2-24-16-7-6-13-11-18(22-17(13)12-16)19(23)21-15-5-3-4-14(10-15)20-25-8-9-26-20/h3-7,10-12,20,22H,2,8-9H2,1H3,(H,21,23)
InChIKeyAUPMZGZGNJGUCG-UHFFFAOYSA-N
XLogP5.30
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide (CID 55827003) is N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide is CCOc1ccc2cc(C(=O)Nc3cccc(C4SCCS4)c3)[nH]c2c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide?
The InChIKey is AUPMZGZGNJGUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-2-24-16-7-6-13-11-18(22-17(13)12-16)19(23)21-15-5-3-4-14(10-15)20-25-8-9-26-20/h3-7,10-12,20,22H,2,8-9H2,1H3,(H,21,23).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-6-ethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 55827003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).