3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole

C18H15N3O3 — CID 166517333

IUPAC3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3c[nH]c4cc([N+](=O)[O-])ccc34)c2c1
InChIInChI=1S/C18H15N3O3/c1-24-14-3-5-17-16(8-14)12(10-19-17)6-11-9-20-18-7-13(21(22)23)2-4-15(11)18/h2-5,7-10,19-20H,6H2,1H3
InChIKeyOOWWDXLIDINGCT-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.16
Rot. Bonds4

About 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole

3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole (PubChem CID 166517333) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole.

Molecular Properties

Compound Name3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
PubChem CID166517333
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3c[nH]c4cc([N+](=O)[O-])ccc34)c2c1
InChIInChI=1S/C18H15N3O3/c1-24-14-3-5-17-16(8-14)12(10-19-17)6-11-9-20-18-7-13(21(22)23)2-4-15(11)18/h2-5,7-10,19-20H,6H2,1H3
InChIKeyOOWWDXLIDINGCT-UHFFFAOYSA-N
XLogP4.16
TPSA83.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 166517326
2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
CID 24850653
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
CID 17271743
5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide
CID 18940878
2-[1-(5-methoxy-1H-indol-3-yl)ethenyl]-4-nitroaniline
CID 143672301
6-methoxy-3-(2-nitroethyl)-1H-indole
CID 71331242
5-methoxy-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-indole
CID 86704213
3-(methylsulfanylmethyl)-6-nitro-1H-indole
CID 23245098
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol
CID 90472876
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
3-bromo-6-nitro-1H-indole
CID 14707934

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole?
The IUPAC name of 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole (CID 166517333) is 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole.
What is the SMILES notation for 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole?
The canonical SMILES for 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole is COc1ccc2[nH]cc(Cc3c[nH]c4cc([N+](=O)[O-])ccc34)c2c1.
What is the InChIKey of 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole?
The InChIKey is OOWWDXLIDINGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-14-3-5-17-16(8-14)12(10-19-17)6-11-9-20-18-7-13(21(22)23)2-4-15(11)18/h2-5,7-10,19-20H,6H2,1H3.
What are the key properties of 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole?
3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole has a molecular weight of 321.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole is sourced from PubChem (CID 166517333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).