[3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid

C21H23N3O6 — CID 123624290

IUPAC[3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid
SMILESCOCCOc1ccc2c(C(C[N+](=O)[O-])c3cccc(NC(=O)O)c3C)c[nH]c2c1
InChIInChI=1S/C21H23N3O6/c1-13-15(4-3-5-19(13)23-21(25)26)18(12-24(27)28)17-11-22-20-10-14(6-7-16(17)20)30-9-8-29-2/h3-7,10-11,18,22-23H,8-9,12H2,1-2H3,(H,25,26)
InChIKeyKGZWQSPAYINRQY-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.00
Rot. Bonds9

About [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid

[3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid (PubChem CID 123624290) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid.

Molecular Properties

Compound Name[3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid
PubChem CID123624290
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid
SMILESCOCCOc1ccc2c(C(C[N+](=O)[O-])c3cccc(NC(=O)O)c3C)c[nH]c2c1
InChIInChI=1S/C21H23N3O6/c1-13-15(4-3-5-19(13)23-21(25)26)18(12-24(27)28)17-11-22-20-10-14(6-7-16(17)20)30-9-8-29-2/h3-7,10-11,18,22-23H,8-9,12H2,1-2H3,(H,25,26)
InChIKeyKGZWQSPAYINRQY-UHFFFAOYSA-N
XLogP4.00
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.00
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid?
The IUPAC name of [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid (CID 123624290) is [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid.
What is the SMILES notation for [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid?
The canonical SMILES for [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid is COCCOc1ccc2c(C(C[N+](=O)[O-])c3cccc(NC(=O)O)c3C)c[nH]c2c1.
What is the InChIKey of [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid?
The InChIKey is KGZWQSPAYINRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13-15(4-3-5-19(13)23-21(25)26)18(12-24(27)28)17-11-22-20-10-14(6-7-16(17)20)30-9-8-29-2/h3-7,10-11,18,22-23H,8-9,12H2,1-2H3,(H,25,26).
What are the key properties of [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid?
[3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid has a molecular weight of 413.43 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[6-(2-methoxyethoxy)-1H-indol-3-yl]-2-nitroethyl]-2-methylphenyl]carbamic acid is sourced from PubChem (CID 123624290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).