2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole

C19H20N2O4 — CID 71148620

IUPAC2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole
SMILESCOCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C19H20N2O4/c1-20-17-9-8-15(21(22)23)12-16(17)19(14-6-4-3-5-7-14)18(20)13-25-11-10-24-2/h3-9,12H,10-11,13H2,1-2H3
InChIKeyBKTYMSQHBLUMCR-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.92
Rot. Bonds7

About 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole

2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole (PubChem CID 71148620) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole.

Molecular Properties

Compound Name2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole
PubChem CID71148620
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole
SMILESCOCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C19H20N2O4/c1-20-17-9-8-15(21(22)23)12-16(17)19(14-6-4-3-5-7-14)18(20)13-25-11-10-24-2/h3-9,12H,10-11,13H2,1-2H3
InChIKeyBKTYMSQHBLUMCR-UHFFFAOYSA-N
XLogP3.92
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ML354
CID 752812
2-(Methoxymethyl)-1-methyl-5-nitro-3-phenylindole
CID 748659
1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)-1H-indole
CID 71148612
2-((benzyloxy)methyl)-1-methyl-5-nitro-3-phenyl-1H-indole
CID 71148622
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-((3-dimethylamino)propyl)-, hydrochloride
CID 3043832
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-((2-dimethylamino)ethyl)-, hydrochloride
CID 3043874
N-[2-(methoxymethyl)-1-methylindol-5-yl]-N,2-dimethylquinolin-4-amine
CID 166626552
(1-methyl-5-nitro-3-phenyl-1H-indol-2-yl)methyl acetate
CID 1502253
N,N,3-trimethyl-6-nitro-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 11956574
1-(3-Nitrophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 76281779
Pyrano(3,4-b)indole, 1,3,4,9-tetrahydro-1,9-dimethyl-1-(2-(dimethylamino)ethyl)-, hydrochloride
CID 3042670
(1S,3R)-1-(4-fluorophenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
CID 127043823

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole?
The IUPAC name of 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole (CID 71148620) is 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole.
What is the SMILES notation for 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole?
The canonical SMILES for 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole is COCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole?
The InChIKey is BKTYMSQHBLUMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-20-17-9-8-15(21(22)23)12-16(17)19(14-6-4-3-5-7-14)18(20)13-25-11-10-24-2/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole?
2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole has a molecular weight of 340.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxymethyl)-1-methyl-5-nitro-3-phenylindole is sourced from PubChem (CID 71148620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).