N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide

C20H20ClIN2O2 — CID 89340135

IUPACN-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
SMILESCOc1ccc2[nH]c(-c3cccc(Cl)c3CI)c(CCNC(C)=O)c2c1
InChIInChI=1S/C20H20ClIN2O2/c1-12(25)23-9-8-15-16-10-13(26-2)6-7-19(16)24-20(15)14-4-3-5-18(21)17(14)11-22/h3-7,10,24H,8-9,11H2,1-2H3,(H,23,25)
InChIKeyJTEROYAYRNGGTG-UHFFFAOYSA-N
MW482.75 g/mol
LogP5.11
Rot. Bonds6

About N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide

N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide (PubChem CID 89340135) has the molecular formula C20H20ClIN2O2 and a molecular weight of 482.75 g/mol. Its IUPAC name is N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
PubChem CID89340135
Molecular FormulaC20H20ClIN2O2
Molecular Weight482.75 g/mol
Exact Mass482.03
IUPAC NameN-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
SMILESCOc1ccc2[nH]c(-c3cccc(Cl)c3CI)c(CCNC(C)=O)c2c1
InChIInChI=1S/C20H20ClIN2O2/c1-12(25)23-9-8-15-16-10-13(26-2)6-7-19(16)24-20(15)14-4-3-5-18(21)17(14)11-22/h3-7,10,24H,8-9,11H2,1-2H3,(H,23,25)
InChIKeyJTEROYAYRNGGTG-UHFFFAOYSA-N
XLogP5.11
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(5-chloro-2-methoxyphenyl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 58946204
N-[2-[5-methoxy-2-(3-methylphenyl)-1H-indol-3-yl]ethyl]acetamide
CID 58946267
N-[2-[2-(furan-2-yl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 58946209
N-[2-[2-(3-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 58946255
N-[2-(2-acetyl-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 15382326
2-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086116
N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]cyclopropanecarboxamide
CID 10042516
N-[2-[2-[(4-chloro-N-methylanilino)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 45269183
N-[2-(5-methoxy-2-pentyl-1H-indol-3-yl)ethyl]acetamide
CID 68726769
N-[2-[2-(cyclohexanecarbonyl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 15382330
N-[2-[5-methoxy-2-(4-methylphenyl)sulfanyl-1H-indol-3-yl]ethyl]acetamide
CID 146163548
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide (CID 89340135) is N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide is COc1ccc2[nH]c(-c3cccc(Cl)c3CI)c(CCNC(C)=O)c2c1.
What is the InChIKey of N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is JTEROYAYRNGGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClIN2O2/c1-12(25)23-9-8-15-16-10-13(26-2)6-7-19(16)24-20(15)14-4-3-5-18(21)17(14)11-22/h3-7,10,24H,8-9,11H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide?
N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 482.75 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 89340135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).