N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide

C14H16IN3O4 — CID 10454621

IUPACN-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide
SMILESCOc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16IN3O4/c1-8(19)16-7-6-9-12-10(17(2)14(9)15)4-5-11(22-3)13(12)18(20)21/h4-5H,6-7H2,1-3H3,(H,16,19)
InChIKeyUQHYISIQVCWLMH-UHFFFAOYSA-N
MW417.20 g/mol
LogP2.38
Rot. Bonds5

About N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide

N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide (PubChem CID 10454621) has the molecular formula C14H16IN3O4 and a molecular weight of 417.20 g/mol. Its IUPAC name is N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide
PubChem CID10454621
Molecular FormulaC14H16IN3O4
Molecular Weight417.20 g/mol
Exact Mass417.02
IUPAC NameN-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide
SMILESCOc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16IN3O4/c1-8(19)16-7-6-9-12-10(17(2)14(9)15)4-5-11(22-3)13(12)18(20)21/h4-5H,6-7H2,1-3H3,(H,16,19)
InChIKeyUQHYISIQVCWLMH-UHFFFAOYSA-N
XLogP2.38
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate
CID 10926927
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 126574372
N-[2-(2-bromo-5-methoxy-1-methylindol-3-yl)ethyl]acetamide
CID 19082416
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-[2-(1,2-dihydroxy-5-methoxyindol-3-yl)ethyl]acetamide
CID 125304874
N-[2-(8-ethyl-7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 22912546
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
3,6-dimethoxy-N-(morpholin-4-ylmethyl)-2-nitrobenzamide
CID 11759169

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide?
The IUPAC name of N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide (CID 10454621) is N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide is COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide?
The InChIKey is UQHYISIQVCWLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O4/c1-8(19)16-7-6-9-12-10(17(2)14(9)15)4-5-11(22-3)13(12)18(20)21/h4-5H,6-7H2,1-3H3,(H,16,19).
What are the key properties of N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide?
N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide has a molecular weight of 417.20 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide is sourced from PubChem (CID 10454621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).