3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole

C22H22N2O2 — CID 101447776

IUPAC3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole
SMILESCCCCC#CC(c1ccc(C)cc1)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H22N2O2/c1-3-4-5-6-7-19(17-10-8-16(2)9-11-17)21-15-23-22-13-12-18(24(25)26)14-20(21)22/h8-15,19,23H,3-5H2,1-2H3
InChIKeyGNKMZCSZCVTJSP-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.71
Rot. Bonds5

About 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole

3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole (PubChem CID 101447776) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole
PubChem CID101447776
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole
SMILESCCCCC#CC(c1ccc(C)cc1)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H22N2O2/c1-3-4-5-6-7-19(17-10-8-16(2)9-11-17)21-15-23-22-13-12-18(24(25)26)14-20(21)22/h8-15,19,23H,3-5H2,1-2H3
InChIKeyGNKMZCSZCVTJSP-UHFFFAOYSA-N
XLogP5.71
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate
CID 11037144
3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
CID 139241936
6-nitro-3-pentanoyl-1H-quinolin-4-one
CID 44560519
5-bromo-3-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-1H-indole
CID 53348478
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
2-hex-1-ynyl-4-nitroaniline
CID 86100678
N-hydroxy-7,7-bis(5-nitro-1H-indol-3-yl)heptanamide
CID 45269423
3-methyl-6-nitro-9H-carbazole
CID 58160212
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
CID 125474614
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
CID 102343294
3-(2-azidoethyl)-5-nitro-1H-indole
CID 123550245

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole?
The IUPAC name of 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole (CID 101447776) is 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole.
What is the SMILES notation for 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole?
The canonical SMILES for 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole is CCCCC#CC(c1ccc(C)cc1)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole?
The InChIKey is GNKMZCSZCVTJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-3-4-5-6-7-19(17-10-8-16(2)9-11-17)21-15-23-22-13-12-18(24(25)26)14-20(21)22/h8-15,19,23H,3-5H2,1-2H3.
What are the key properties of 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole?
3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole has a molecular weight of 346.43 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole is sourced from PubChem (CID 101447776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).