3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid

C14H10N2O4S — CID 114935559

IUPAC3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C14H10N2O4S/c17-14(18)13-10(5-7-21-13)8-15-6-4-9-2-1-3-11(12(9)15)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyMWFBHFSIHUGQRT-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.36
Rot. Bonds4

About 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid

3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 114935559) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID114935559
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C14H10N2O4S/c17-14(18)13-10(5-7-21-13)8-15-6-4-9-2-1-3-11(12(9)15)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyMWFBHFSIHUGQRT-UHFFFAOYSA-N
XLogP3.36
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.36
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

3-[(5-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640030
1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole
CID 114936134
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220
2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole
CID 75469975
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639196
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid (CID 114935559) is 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1Cn1ccc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is MWFBHFSIHUGQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-14(18)13-10(5-7-21-13)8-15-6-4-9-2-1-3-11(12(9)15)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114935559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).