(4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone

C17H13ClN2O5 — CID 25118390

IUPAC(4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone
SMILESCOc1ccc2c(c1)c(CO)cn2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN2O5/c1-25-12-3-5-15-13(7-12)11(9-21)8-19(15)17(22)10-2-4-14(18)16(6-10)20(23)24/h2-8,21H,9H2,1H3
InChIKeyWPQAOWRFQMMPAG-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.39
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone

(4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone (PubChem CID 25118390) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone
PubChem CID25118390
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name(4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone
SMILESCOc1ccc2c(c1)c(CO)cn2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN2O5/c1-25-12-3-5-15-13(7-12)11(9-21)8-19(15)17(22)10-2-4-14(18)16(6-10)20(23)24/h2-8,21H,9H2,1H3
InChIKeyWPQAOWRFQMMPAG-UHFFFAOYSA-N
XLogP3.39
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 91690830
4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid
CID 83971021
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
N-(4-acetylphenyl)sulfonyl-2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetamide
CID 71600681
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
1-(4-methoxy-3-nitrobenzoyl)indole-3-carbohydrazide
CID 91690734
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616869
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone (CID 25118390) is (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone is COc1ccc2c(c1)c(CO)cn2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone?
The InChIKey is WPQAOWRFQMMPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c1-25-12-3-5-15-13(7-12)11(9-21)8-19(15)17(22)10-2-4-14(18)16(6-10)20(23)24/h2-8,21H,9H2,1H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone has a molecular weight of 360.75 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[3-(hydroxymethyl)-5-methoxyindol-1-yl]methanone is sourced from PubChem (CID 25118390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).