[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate

C19H20N4O4 — CID 174536272

IUPAC[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cc(Cn2ccc3c([N+](=O)[O-])cccc32)ccn1
InChIInChI=1S/C19H20N4O4/c1-19(2,3)21-18(24)27-17-11-13(7-9-20-17)12-22-10-8-14-15(22)5-4-6-16(14)23(25)26/h4-11H,12H2,1-3H3,(H,21,24)
InChIKeyIMGCGKDWSFYAMM-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.88
Rot. Bonds4

About [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate

[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate (PubChem CID 174536272) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate
PubChem CID174536272
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cc(Cn2ccc3c([N+](=O)[O-])cccc32)ccn1
InChIInChI=1S/C19H20N4O4/c1-19(2,3)21-18(24)27-17-11-13(7-9-20-17)12-22-10-8-14-15(22)5-4-6-16(14)23(25)26/h4-11H,12H2,1-3H3,(H,21,24)
InChIKeyIMGCGKDWSFYAMM-UHFFFAOYSA-N
XLogP3.88
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(3-chlorophenyl)methyl]-4-nitroindole
CID 115635423
1-[(3,4-difluorophenyl)methyl]-4-nitroindole
CID 115651045
N-(2-methylbutan-2-yl)-2-(4-nitroindol-1-yl)acetamide
CID 115635433
4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole
CID 115687971
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
4-[(4-nitroindol-1-yl)methyl]benzonitrile
CID 115635439
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926
N-[(2-methoxy-4-pyridinyl)methyl]-2-(2-nitrophenyl)acetamide
CID 18155549
4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
CID 116623428

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate?
The IUPAC name of [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate (CID 174536272) is [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate?
The canonical SMILES for [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1cc(Cn2ccc3c([N+](=O)[O-])cccc32)ccn1.
What is the InChIKey of [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate?
The InChIKey is IMGCGKDWSFYAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-19(2,3)21-18(24)27-17-11-13(7-9-20-17)12-22-10-8-14-15(22)5-4-6-16(14)23(25)26/h4-11H,12H2,1-3H3,(H,21,24).
What are the key properties of [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate?
[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate has a molecular weight of 368.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate is sourced from PubChem (CID 174536272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).