N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide

C22H26ClN3O2S2 — CID 89427773

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCSSCCN)c(C)n2-c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2S2/c1-15-19(14-22(27)25-10-12-30-29-11-9-24)20-13-18(28-2)7-8-21(20)26(15)17-5-3-16(23)4-6-17/h3-8,13H,9-12,14,24H2,1-2H3,(H,25,27)
InChIKeyHOPNECZFSJBNOV-UHFFFAOYSA-N
MW464.06 g/mol
LogP4.60
Rot. Bonds10

About N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide

N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 89427773) has the molecular formula C22H26ClN3O2S2 and a molecular weight of 464.06 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID89427773
Molecular FormulaC22H26ClN3O2S2
Molecular Weight464.06 g/mol
Exact Mass463.12
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCSSCCN)c(C)n2-c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2S2/c1-15-19(14-22(27)25-10-12-30-29-11-9-24)20-13-18(28-2)7-8-21(20)26(15)17-5-3-16(23)4-6-17/h3-8,13H,9-12,14,24H2,1-2H3,(H,25,27)
InChIKeyHOPNECZFSJBNOV-UHFFFAOYSA-N
XLogP4.60
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.06
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate
CID 54577978
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
CID 4846586
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate
CID 58608014
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
CID 134689877
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
2-[1-(7-chloroquinolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 21449397
ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate
CID 69312569

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide (CID 89427773) is N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCSSCCN)c(C)n2-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is HOPNECZFSJBNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S2/c1-15-19(14-22(27)25-10-12-30-29-11-9-24)20-13-18(28-2)7-8-21(20)26(15)17-5-3-16(23)4-6-17/h3-8,13H,9-12,14,24H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide?
N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 464.06 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-2-[1-(4-chlorophenyl)-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 89427773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).