N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide

C20H21ClN2O4S — CID 39943500

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc(OC)c2cc(C(=O)NCCSc3ccc(Cl)cc3)[nH]c2c1OC
InChIInChI=1S/C20H21ClN2O4S/c1-25-16-11-17(26-2)19(27-3)18-14(16)10-15(23-18)20(24)22-8-9-28-13-6-4-12(21)5-7-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24)
InChIKeyIXPYSUKXPIQZKT-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.37
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide

N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide (PubChem CID 39943500) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
PubChem CID39943500
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc(OC)c2cc(C(=O)NCCSc3ccc(Cl)cc3)[nH]c2c1OC
InChIInChI=1S/C20H21ClN2O4S/c1-25-16-11-17(26-2)19(27-3)18-14(16)10-15(23-18)20(24)22-8-9-28-13-6-4-12(21)5-7-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24)
InChIKeyIXPYSUKXPIQZKT-UHFFFAOYSA-N
XLogP4.37
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 53369146
N-(3-butoxypropyl)-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 39900401
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide
CID 27884058
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 86968543
4,6,7-trimethoxy-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 39904436
3-(4-chlorophenyl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483295
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
CID 27871847
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethoxy)acetamide
CID 78808707
3-methoxy-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 46466206
N-[2-(N-ethyl-3-methylanilino)ethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 46438107
N-[(4-butoxy-3-methoxyphenyl)methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 39970249
4,6,7-trimethoxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 55869036

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide (CID 39943500) is N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide is COc1cc(OC)c2cc(C(=O)NCCSc3ccc(Cl)cc3)[nH]c2c1OC.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide?
The InChIKey is IXPYSUKXPIQZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-25-16-11-17(26-2)19(27-3)18-14(16)10-15(23-18)20(24)22-8-9-28-13-6-4-12(21)5-7-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 39943500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).