(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole

C24H21N3O7S — CID 5294067

IUPAC(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C24H21N3O7S/c1-3-34-20-8-6-17(7-9-20)12-18-15-25(35(32,33)21-10-4-16(2)5-11-21)22-13-19(26(28)29)14-23(24(18)22)27(30)31/h4-14H,3,15H2,1-2H3/b18-12+
InChIKeyNLEFDMBJIZNHFV-LDADJPATSA-N
MW495.51 g/mol
LogP4.96
Rot. Bonds7

About (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole

(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (PubChem CID 5294067) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.

Molecular Properties

Compound Name(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
PubChem CID5294067
Molecular FormulaC24H21N3O7S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Name(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C24H21N3O7S/c1-3-34-20-8-6-17(7-9-20)12-18-15-25(35(32,33)21-10-4-16(2)5-11-21)22-13-19(26(28)29)14-23(24(18)22)27(30)31/h4-14H,3,15H2,1-2H3/b18-12+
InChIKeyNLEFDMBJIZNHFV-LDADJPATSA-N
XLogP4.96
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111516
4-(4-ethoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639260
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 5183366
1-[12-(4-ethoxyphenyl)-7-(4-methylphenyl)-5-(4-methylphenyl)sulfonyl-6H-benzo[j]phenanthridin-10-yl]ethanone
CID 132607869
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 2382709
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The IUPAC name of (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (CID 5294067) is (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
What is the SMILES notation for (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The canonical SMILES for (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is CCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1.
What is the InChIKey of (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The InChIKey is NLEFDMBJIZNHFV-LDADJPATSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-3-34-20-8-6-17(7-9-20)12-18-15-25(35(32,33)21-10-4-16(2)5-11-21)22-13-19(26(28)29)14-23(24(18)22)27(30)31/h4-14H,3,15H2,1-2H3/b18-12+.
What are the key properties of (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole has a molecular weight of 495.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is sourced from PubChem (CID 5294067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).