(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole

C23H17N3O8S — CID 5296066

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3ccc4c(c3)OCO4)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O8S/c1-14-2-5-18(6-3-14)35(31,32)24-12-16(8-15-4-7-21-22(9-15)34-13-33-21)23-19(24)10-17(25(27)28)11-20(23)26(29)30/h2-11H,12-13H2,1H3/b16-8+
InChIKeyLYDNWLAWHDMEPR-LZYBPNLTSA-N
MW495.47 g/mol
LogP4.29
Rot. Bonds5

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (PubChem CID 5296066) has the molecular formula C23H17N3O8S and a molecular weight of 495.47 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
PubChem CID5296066
Molecular FormulaC23H17N3O8S
Molecular Weight495.47 g/mol
Exact Mass495.07
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3ccc4c(c3)OCO4)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O8S/c1-14-2-5-18(6-3-14)35(31,32)24-12-16(8-15-4-7-21-22(9-15)34-13-33-21)23-19(24)10-17(25(27)28)11-20(23)26(29)30/h2-11H,12-13H2,1H3/b16-8+
InChIKeyLYDNWLAWHDMEPR-LZYBPNLTSA-N
XLogP4.29
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (CID 5296066) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc4c(c3)OCO4)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The InChIKey is LYDNWLAWHDMEPR-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H17N3O8S/c1-14-2-5-18(6-3-14)35(31,32)24-12-16(8-15-4-7-21-22(9-15)34-13-33-21)23-19(24)10-17(25(27)28)11-20(23)26(29)30/h2-11H,12-13H2,1H3/b16-8+.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole has a molecular weight of 495.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is sourced from PubChem (CID 5296066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).