tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate

C18H23N3O6 — CID 10926927

IUPACtert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate
SMILESCOc1ccc2c(c(CCNC(C)=O)cn2C(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O6/c1-11(22)19-9-8-12-10-20(17(23)27-18(2,3)4)13-6-7-14(26-5)16(15(12)13)21(24)25/h6-7,10H,8-9H2,1-5H3,(H,19,22)
InChIKeyYKTPQYJEOJROAQ-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate

tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate (PubChem CID 10926927) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate
PubChem CID10926927
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Nametert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate
SMILESCOc1ccc2c(c(CCNC(C)=O)cn2C(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O6/c1-11(22)19-9-8-12-10-20(17(23)27-18(2,3)4)13-6-7-14(26-5)16(15(12)13)21(24)25/h6-7,10H,8-9H2,1-5H3,(H,19,22)
InChIKeyYKTPQYJEOJROAQ-UHFFFAOYSA-N
XLogP3.02
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 15540749
N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide
CID 10454621
3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 126574372
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
sodium 4-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-4-oxobutanoate
CID 162470818
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate
CID 167772312
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716
N-[2-(5-acetamido-2-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 110790393
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate (CID 10926927) is tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate is COc1ccc2c(c(CCNC(C)=O)cn2C(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate?
The InChIKey is YKTPQYJEOJROAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-11(22)19-9-8-12-10-20(17(23)27-18(2,3)4)13-6-7-14(26-5)16(15(12)13)21(24)25/h6-7,10H,8-9H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate?
tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate is sourced from PubChem (CID 10926927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).