2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone

C20H18ClN3O2 — CID 59110225

IUPAC2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone
SMILES[C-]#[N+]COc1cccn2c(Cc3cccc(Cl)c3)c(C)c(C(=O)CN)c12
InChIInChI=1S/C20H18ClN3O2/c1-13-16(10-14-5-3-6-15(21)9-14)24-8-4-7-18(26-12-23-2)20(24)19(13)17(25)11-22/h3-9H,10-12,22H2,1H3
InChIKeyOSEGQBYBWVRQSE-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.89
Rot. Bonds6

About 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone

2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone (PubChem CID 59110225) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone
PubChem CID59110225
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone
SMILES[C-]#[N+]COc1cccn2c(Cc3cccc(Cl)c3)c(C)c(C(=O)CN)c12
InChIInChI=1S/C20H18ClN3O2/c1-13-16(10-14-5-3-6-15(21)9-14)24-8-4-7-18(26-12-23-2)20(24)19(13)17(25)11-22/h3-9H,10-12,22H2,1H3
InChIKeyOSEGQBYBWVRQSE-UHFFFAOYSA-N
XLogP3.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide
CID 10531659
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
[8-[(3-chlorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]methanamine
CID 82056319
methyl 4-[(3-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 18871108
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(2-methylphenyl) 2-[[2-(3-chlorophenyl)acetyl]amino]acetate
CID 110670302
3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117147677
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
methyl 4-amino-2-[(3-chlorophenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647586
ethyl 2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetate
CID 60775299

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone (CID 59110225) is 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone is [C-]#[N+]COc1cccn2c(Cc3cccc(Cl)c3)c(C)c(C(=O)CN)c12.
What is the InChIKey of 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone?
The InChIKey is OSEGQBYBWVRQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-13-16(10-14-5-3-6-15(21)9-14)24-8-4-7-18(26-12-23-2)20(24)19(13)17(25)11-22/h3-9H,10-12,22H2,1H3.
What are the key properties of 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone?
2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone has a molecular weight of 367.84 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone is sourced from PubChem (CID 59110225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).