tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate

C19H23N3O4 — CID 22720618

IUPACtert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(/C=C/[N+](=O)[O-])c3ccccc3n2CC1
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(23)20-10-9-17-15(8-11-22(24)25)14-6-4-5-7-16(14)21(17)13-12-20/h4-8,11H,9-10,12-13H2,1-3H3/b11-8+
InChIKeyMMBINWXIGFZUIP-DHZHZOJOSA-N
MW357.41 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate

tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate (PubChem CID 22720618) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate
PubChem CID22720618
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Nametert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(/C=C/[N+](=O)[O-])c3ccccc3n2CC1
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(23)20-10-9-17-15(8-11-22(24)25)14-6-4-5-7-16(14)21(17)13-12-20/h4-8,11H,9-10,12-13H2,1-3H3/b11-8+
InChIKeyMMBINWXIGFZUIP-DHZHZOJOSA-N
XLogP3.68
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
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tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 10958059
tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate
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CID 59686424
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate?
The IUPAC name of tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate (CID 22720618) is tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate?
The canonical SMILES for tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCc2c(/C=C/[N+](=O)[O-])c3ccccc3n2CC1.
What is the InChIKey of tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate?
The InChIKey is MMBINWXIGFZUIP-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19(2,3)26-18(23)20-10-9-17-15(8-11-22(24)25)14-6-4-5-7-16(14)21(17)13-12-20/h4-8,11H,9-10,12-13H2,1-3H3/b11-8+.
What are the key properties of tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate?
tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-[(E)-2-nitroethenyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indole-3-carboxylate is sourced from PubChem (CID 22720618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).