4-[(5-nitroindol-1-yl)methyl]benzamide

C16H13N3O3 — CID 70316559

IUPAC4-[(5-nitroindol-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(Cn2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C16H13N3O3/c17-16(20)12-3-1-11(2-4-12)10-18-8-7-13-9-14(19(21)22)5-6-15(13)18/h1-9H,10H2,(H2,17,20)
InChIKeyWPIJKYRVROHYQH-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.70
Rot. Bonds4

About 4-[(5-nitroindol-1-yl)methyl]benzamide

4-[(5-nitroindol-1-yl)methyl]benzamide (PubChem CID 70316559) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[(5-nitroindol-1-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(5-nitroindol-1-yl)methyl]benzamide
PubChem CID70316559
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name4-[(5-nitroindol-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(Cn2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C16H13N3O3/c17-16(20)12-3-1-11(2-4-12)10-18-8-7-13-9-14(19(21)22)5-6-15(13)18/h1-9H,10H2,(H2,17,20)
InChIKeyWPIJKYRVROHYQH-UHFFFAOYSA-N
XLogP2.70
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.70
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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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl]indole-5-carboxamide
CID 171342626
5-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43329880
4-[(5-acetamidoindol-1-yl)methyl]benzamide
CID 71812129
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
3-[(5-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640030
1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide
CID 90075227
4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide
CID 11772899
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43330846

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitroindol-1-yl)methyl]benzamide?
The IUPAC name of 4-[(5-nitroindol-1-yl)methyl]benzamide (CID 70316559) is 4-[(5-nitroindol-1-yl)methyl]benzamide.
What is the SMILES notation for 4-[(5-nitroindol-1-yl)methyl]benzamide?
The canonical SMILES for 4-[(5-nitroindol-1-yl)methyl]benzamide is NC(=O)c1ccc(Cn2ccc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 4-[(5-nitroindol-1-yl)methyl]benzamide?
The InChIKey is WPIJKYRVROHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c17-16(20)12-3-1-11(2-4-12)10-18-8-7-13-9-14(19(21)22)5-6-15(13)18/h1-9H,10H2,(H2,17,20).
What are the key properties of 4-[(5-nitroindol-1-yl)methyl]benzamide?
4-[(5-nitroindol-1-yl)methyl]benzamide has a molecular weight of 295.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitroindol-1-yl)methyl]benzamide is sourced from PubChem (CID 70316559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).