[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone

C17H14N2O4 — CID 91690830

IUPAC[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)n2cc(CO)c3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4/c1-11-8-12(6-7-15(11)19(22)23)17(21)18-9-13(10-20)14-4-2-3-5-16(14)18/h2-9,20H,10H2,1H3
InChIKeyVJRYXKQZJPOZOH-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.04
Rot. Bonds3

About [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone

[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 91690830) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID91690830
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)n2cc(CO)c3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O4/c1-11-8-12(6-7-15(11)19(22)23)17(21)18-9-13(10-20)14-4-2-3-5-16(14)18/h2-9,20H,10H2,1H3
InChIKeyVJRYXKQZJPOZOH-UHFFFAOYSA-N
XLogP3.04
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1-methylindol-3-yl)-(3-methyl-4-nitrophenyl)methanone
CID 163878841
(4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone
CID 25118390
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
1-(4-methoxy-3-nitrobenzoyl)indole-3-carbohydrazide
CID 91690734
1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide
CID 91690797
(3-amino-1,2,4-triazol-4-yl)-(3-methyl-4-nitrophenyl)methanone
CID 891721
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(3-methyl-4-nitrophenyl)-(2-methylphenyl)methanone
CID 11391183
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 61078266

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 91690830) is [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)n2cc(CO)c3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is VJRYXKQZJPOZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-8-12(6-7-15(11)19(22)23)17(21)18-9-13(10-20)14-4-2-3-5-16(14)18/h2-9,20H,10H2,1H3.
What are the key properties of [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 310.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 91690830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).