1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole

C18H20N2O5S — CID 3469733

IUPAC1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole
SMILESCCCCOc1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H20N2O5S/c1-2-3-12-25-16-6-8-17(9-7-16)26(23,24)19-11-10-14-4-5-15(20(21)22)13-18(14)19/h4-9,13H,2-3,10-12H2,1H3
InChIKeyVVMDRIPCPXOOBM-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.53
Rot. Bonds7

About 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole

1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole (PubChem CID 3469733) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole
PubChem CID3469733
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole
SMILESCCCCOc1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H20N2O5S/c1-2-3-12-25-16-6-8-17(9-7-16)26(23,24)19-11-10-14-4-5-15(20(21)22)13-18(14)19/h4-9,13H,2-3,10-12H2,1H3
InChIKeyVVMDRIPCPXOOBM-UHFFFAOYSA-N
XLogP3.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole?
The IUPAC name of 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole (CID 3469733) is 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole?
The canonical SMILES for 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole is CCCCOc1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole?
The InChIKey is VVMDRIPCPXOOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-2-3-12-25-16-6-8-17(9-7-16)26(23,24)19-11-10-14-4-5-15(20(21)22)13-18(14)19/h4-9,13H,2-3,10-12H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole?
1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole has a molecular weight of 376.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole is sourced from PubChem (CID 3469733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).