1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole

C18H15N3O2 — CID 86241033

IUPAC1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCc1ccc([N+](=O)[O-])c(C2=NCCc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C18H15N3O2/c1-11-6-7-16(21(22)23)14(10-11)17-18-13(8-9-19-17)12-4-2-3-5-15(12)20-18/h2-7,10,20H,8-9H2,1H3
InChIKeyOQBSKVUISBQACO-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.78
Rot. Bonds2

About 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole

1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 86241033) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID86241033
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCc1ccc([N+](=O)[O-])c(C2=NCCc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C18H15N3O2/c1-11-6-7-16(21(22)23)14(10-11)17-18-13(8-9-19-17)12-4-2-3-5-15(12)20-18/h2-7,10,20H,8-9H2,1H3
InChIKeyOQBSKVUISBQACO-UHFFFAOYSA-N
XLogP3.78
TPSA71.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 132837986
1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11426319
1-(4-chlorophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11242982
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
CID 144942949
5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
CID 101494239
2-methyl-4-nitro-10H-acridin-9-one
CID 23198540
N-[1-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)ethyl]formamide
CID 136661005
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
benzyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)benzoate
CID 174713137
1-(2-methyl-1H-indol-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885342
1-octyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
CID 135755225

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 86241033) is 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole is Cc1ccc([N+](=O)[O-])c(C2=NCCc3c2[nH]c2ccccc32)c1.
What is the InChIKey of 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is OQBSKVUISBQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-11-6-7-16(21(22)23)14(10-11)17-18-13(8-9-19-17)12-4-2-3-5-15(12)20-18/h2-7,10,20H,8-9H2,1H3.
What are the key properties of 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole?
1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 305.34 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 86241033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).