1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole

C22H19N3O2 — CID 144630754

IUPAC1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole
SMILESCn1c2ccccc2c2ccnc(-c3cc([N+](=O)[O-])ccc3C3CCC3)c21
InChIInChI=1S/C22H19N3O2/c1-24-20-8-3-2-7-17(20)18-11-12-23-21(22(18)24)19-13-15(25(26)27)9-10-16(19)14-5-4-6-14/h2-3,7-14H,4-6H2,1H3
InChIKeyDGPVVRFIQGDRCG-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.57
Rot. Bonds3

About 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole

1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole (PubChem CID 144630754) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole
PubChem CID144630754
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole
SMILESCn1c2ccccc2c2ccnc(-c3cc([N+](=O)[O-])ccc3C3CCC3)c21
InChIInChI=1S/C22H19N3O2/c1-24-20-8-3-2-7-17(20)18-11-12-23-21(22(18)24)19-13-15(25(26)27)9-10-16(19)14-5-4-6-14/h2-3,7-14H,4-6H2,1H3
InChIKeyDGPVVRFIQGDRCG-UHFFFAOYSA-N
XLogP5.57
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
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

9-methyl-1-(3,4,5-trimethylphenyl)pyrido[3,4-b]indole
CID 126583667
5-nitro-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 121386080
3-cyclopentyl-1-methyl-5-nitroindole
CID 118352579
1,9-dimethyl-3-nitropyrido[3,4-b]indole
CID 135060305
5,6-dimethyl-1-(4-nitrophenyl)pyrido[4,3-b]carbazol-9-ol
CID 11703666
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
12-methylquinolino[7,6-a]carbazole-5,13-dione
CID 46193683
12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 153304614
2-cyclopentyl-4-nitroaniline
CID 68656772
N-cyclohexyl-2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-N-methyl-5-nitrobenzenesulfonamide
CID 136766805
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole?
The IUPAC name of 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole (CID 144630754) is 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole?
The canonical SMILES for 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole is Cn1c2ccccc2c2ccnc(-c3cc([N+](=O)[O-])ccc3C3CCC3)c21.
What is the InChIKey of 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole?
The InChIKey is DGPVVRFIQGDRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-24-20-8-3-2-7-17(20)18-11-12-23-21(22(18)24)19-13-15(25(26)27)9-10-16(19)14-5-4-6-14/h2-3,7-14H,4-6H2,1H3.
What are the key properties of 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole?
1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole has a molecular weight of 357.41 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole is sourced from PubChem (CID 144630754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).