(2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole

C18H18N2O2S — CID 2055901

IUPAC(2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole
SMILESCN1/C(=C\Sc2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C18H18N2O2S/c1-18(2)13-8-4-5-9-14(13)19(3)17(18)12-23-16-11-7-6-10-15(16)20(21)22/h4-12H,1-3H3/b17-12-
InChIKeyNDDATGWDZBPVCW-ATVHPVEESA-N
MW326.42 g/mol
LogP4.96
Rot. Bonds3

About (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole

(2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole (PubChem CID 2055901) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole.

Molecular Properties

Compound Name(2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole
PubChem CID2055901
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole
SMILESCN1/C(=C\Sc2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C18H18N2O2S/c1-18(2)13-8-4-5-9-14(13)19(3)17(18)12-23-16-11-7-6-10-15(16)20(21)22/h4-12H,1-3H3/b17-12-
InChIKeyNDDATGWDZBPVCW-ATVHPVEESA-N
XLogP4.96
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole?
The IUPAC name of (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole (CID 2055901) is (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole.
What is the SMILES notation for (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole?
The canonical SMILES for (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole is CN1/C(=C\Sc2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21.
What is the InChIKey of (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole?
The InChIKey is NDDATGWDZBPVCW-ATVHPVEESA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-18(2)13-8-4-5-9-14(13)19(3)17(18)12-23-16-11-7-6-10-15(16)20(21)22/h4-12H,1-3H3/b17-12-.
What are the key properties of (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole?
(2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole has a molecular weight of 326.42 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole is sourced from PubChem (CID 2055901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).