1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol

C15H16N2O3 — CID 62503848

IUPAC1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol
SMILESO=[N+]([O-])c1cccc(Cn2ccc3c2CCCC3O)c1
InChIInChI=1S/C15H16N2O3/c18-15-6-2-5-14-13(15)7-8-16(14)10-11-3-1-4-12(9-11)17(19)20/h1,3-4,7-9,15,18H,2,5-6,10H2
InChIKeyYRIQZSLALVUGPM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.81
Rot. Bonds3

About 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol

1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol (PubChem CID 62503848) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol
PubChem CID62503848
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol
SMILESO=[N+]([O-])c1cccc(Cn2ccc3c2CCCC3O)c1
InChIInChI=1S/C15H16N2O3/c18-15-6-2-5-14-13(15)7-8-16(14)10-11-3-1-4-12(9-11)17(19)20/h1,3-4,7-9,15,18H,2,5-6,10H2
InChIKeyYRIQZSLALVUGPM-UHFFFAOYSA-N
XLogP2.81
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
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-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol (CID 62503848) is 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol is O=[N+]([O-])c1cccc(Cn2ccc3c2CCCC3O)c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol?
The InChIKey is YRIQZSLALVUGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15-6-2-5-14-13(15)7-8-16(14)10-11-3-1-4-12(9-11)17(19)20/h1,3-4,7-9,15,18H,2,5-6,10H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol?
1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol has a molecular weight of 272.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol is sourced from PubChem (CID 62503848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).