3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol

C17H16N2O3 — CID 3343637

IUPAC3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol
SMILESCc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccc(O)c1
InChIInChI=1S/C17H16N2O3/c1-11-17(14-7-2-3-8-16(14)18-11)15(10-19(21)22)12-5-4-6-13(20)9-12/h2-9,15,18,20H,10H2,1H3
InChIKeyPHRNQCMOJDUOME-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.59
Rot. Bonds4

About 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol

3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol (PubChem CID 3343637) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol.

Molecular Properties

Compound Name3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol
PubChem CID3343637
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol
SMILESCc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccc(O)c1
InChIInChI=1S/C17H16N2O3/c1-11-17(14-7-2-3-8-16(14)18-11)15(10-19(21)22)12-5-4-6-13(20)9-12/h2-9,15,18,20H,10H2,1H3
InChIKeyPHRNQCMOJDUOME-UHFFFAOYSA-N
XLogP3.59
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol?
The IUPAC name of 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol (CID 3343637) is 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol.
What is the SMILES notation for 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol?
The canonical SMILES for 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol is Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccc(O)c1.
What is the InChIKey of 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol?
The InChIKey is PHRNQCMOJDUOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-17(14-7-2-3-8-16(14)18-11)15(10-19(21)22)12-5-4-6-13(20)9-12/h2-9,15,18,20H,10H2,1H3.
What are the key properties of 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol?
3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol has a molecular weight of 296.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol is sourced from PubChem (CID 3343637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).