anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C21H26N2O3 — CID 142183147

IUPACanisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOC=O.COc1ccccc1.c1ccc2c3c([nH]c2c1)CNCC3
InChIInChI=1S/C11H12N2.C7H8O.C3H6O2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;1-8-7-5-3-2-4-6-7;1-2-5-3-4/h1-4,12-13H,5-7H2;2-6H,1H3;3H,2H2,1H3
InChIKeyXMTRBVPJUPKBKM-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.69
Rot. Bonds3

About anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 142183147) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Nameanisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID142183147
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameanisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOC=O.COc1ccccc1.c1ccc2c3c([nH]c2c1)CNCC3
InChIInChI=1S/C11H12N2.C7H8O.C3H6O2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;1-8-7-5-3-2-4-6-7;1-2-5-3-4/h1-4,12-13H,5-7H2;2-6H,1H3;3H,2H2,1H3
InChIKeyXMTRBVPJUPKBKM-UHFFFAOYSA-N
XLogP3.69
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358
ethyl formate;phenoxybenzene
CID 174262860
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
ethyl 2-[(2S)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]acetate
CID 11470561
2-(4-methoxyphenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46603187
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113593
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
CID 83886993
2-[2-(4-methoxyphenyl)-1H-indol-3-yl]acetic acid;piperidine
CID 159500765
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 6724386
ethyl formate;3-methyl-1H-indole
CID 174567776

Frequently Asked Questions

What is the IUPAC name of anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 142183147) is anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOC=O.COc1ccccc1.c1ccc2c3c([nH]c2c1)CNCC3.
What is the InChIKey of anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XMTRBVPJUPKBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C7H8O.C3H6O2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;1-8-7-5-3-2-4-6-7;1-2-5-3-4/h1-4,12-13H,5-7H2;2-6H,1H3;3H,2H2,1H3.
What are the key properties of anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 354.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 142183147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).