1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole

C23H20N2O3 — CID 71148622

IUPAC1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole
SMILESCn1c(COCc2ccccc2)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H20N2O3/c1-24-21-13-12-19(25(26)27)14-20(21)23(18-10-6-3-7-11-18)22(24)16-28-15-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
InChIKeyIHTHTJNSUCSDLQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.47
Rot. Bonds6

About 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole

1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole (PubChem CID 71148622) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole.

Molecular Properties

Compound Name1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole
PubChem CID71148622
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole
SMILESCn1c(COCc2ccccc2)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H20N2O3/c1-24-21-13-12-19(25(26)27)14-20(21)23(18-10-6-3-7-11-18)22(24)16-28-15-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
InChIKeyIHTHTJNSUCSDLQ-UHFFFAOYSA-N
XLogP5.47
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole?
The IUPAC name of 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole (CID 71148622) is 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole.
What is the SMILES notation for 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole?
The canonical SMILES for 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole is Cn1c(COCc2ccccc2)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole?
The InChIKey is IHTHTJNSUCSDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-24-21-13-12-19(25(26)27)14-20(21)23(18-10-6-3-7-11-18)22(24)16-28-15-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3.
What are the key properties of 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole?
1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole has a molecular weight of 372.42 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-3-phenyl-2-(phenylmethoxymethyl)indole is sourced from PubChem (CID 71148622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).