3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole

C20H27N3O2 — CID 122443269

IUPAC3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole
SMILESCn1cc(C2=CCNC(C)(C)C2C(C)(C)C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H27N3O2/c1-19(2,3)18-14(9-10-21-20(18,4)5)16-12-22(6)17-8-7-13(23(24)25)11-15(16)17/h7-9,11-12,18,21H,10H2,1-6H3
InChIKeySYUDVSGVESMKST-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.51
Rot. Bonds2

About 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole

3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole (PubChem CID 122443269) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole.

Molecular Properties

Compound Name3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole
PubChem CID122443269
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole
SMILESCn1cc(C2=CCNC(C)(C)C2C(C)(C)C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H27N3O2/c1-19(2,3)18-14(9-10-21-20(18,4)5)16-12-22(6)17-8-7-13(23(24)25)11-15(16)17/h7-9,11-12,18,21H,10H2,1-6H3
InChIKeySYUDVSGVESMKST-UHFFFAOYSA-N
XLogP4.51
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.51
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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Related Compounds

3-cyclopentyl-1-methyl-5-nitroindole
CID 118352579
1-methyl-5-nitro-N-phenylindole-3-carboxamide
CID 19375024
methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate
CID 10849035
1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 68608898
4-[(1-methyl-5-nitroindol-3-yl)methyl]morpholine
CID 68612224
1-tert-butyl-5-nitroindazole
CID 15147634
1-methyl-4-[(1-methylcyclopropyl)amino]-6-nitroquinolin-2-one
CID 156564878
4-(ethylamino)-1-methyl-6-nitroquinolin-2-one
CID 135385757
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
9-methoxy-3,6-dinitrocarbazole
CID 155908521
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole?
The IUPAC name of 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole (CID 122443269) is 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole.
What is the SMILES notation for 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole?
The canonical SMILES for 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole is Cn1cc(C2=CCNC(C)(C)C2C(C)(C)C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole?
The InChIKey is SYUDVSGVESMKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-19(2,3)18-14(9-10-21-20(18,4)5)16-12-22(6)17-8-7-13(23(24)25)11-15(16)17/h7-9,11-12,18,21H,10H2,1-6H3.
What are the key properties of 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole?
3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole has a molecular weight of 341.46 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-6,6-dimethyl-2,5-dihydro-1H-pyridin-4-yl)-1-methyl-5-nitroindole is sourced from PubChem (CID 122443269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).