tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H23N3O4 — CID 102265661

IUPACtert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C22H23N3O4/c1-22(2,3)29-21(26)24-12-11-14-7-4-5-8-15(14)20(24)17-13-23-19-16(17)9-6-10-18(19)25(27)28/h4-10,13,20,23H,11-12H2,1-3H3
InChIKeyAKLIEACLJGQIFY-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.96
Rot. Bonds2

About tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 102265661) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID102265661
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C22H23N3O4/c1-22(2,3)29-21(26)24-12-11-14-7-4-5-8-15(14)20(24)17-13-23-19-16(17)9-6-10-18(19)25(27)28/h4-10,13,20,23H,11-12H2,1-3H3
InChIKeyAKLIEACLJGQIFY-UHFFFAOYSA-N
XLogP4.96
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 102265661) is tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AKLIEACLJGQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2,3)29-21(26)24-12-11-14-7-4-5-8-15(14)20(24)17-13-23-19-16(17)9-6-10-18(19)25(27)28/h4-10,13,20,23H,11-12H2,1-3H3.
What are the key properties of tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(7-nitro-1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 102265661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).