(2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]

C23H20N2O3S — CID 139049964

IUPAC(2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]
SMILESCN1c2ccc(-c3ccsc3)cc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C23H20N2O3S/c1-22(2)19-13-15(17-9-11-29-14-17)4-6-20(19)24(3)23(22)10-8-16-12-18(25(26)27)5-7-21(16)28-23/h4-14H,1-3H3/t23-/m1/s1
InChIKeyPFOQLRCHBSEBKH-HSZRJFAPSA-N
MW404.49 g/mol
LogP5.85
Rot. Bonds2

About (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]

(2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole] (PubChem CID 139049964) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name(2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]
PubChem CID139049964
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name(2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]
SMILESCN1c2ccc(-c3ccsc3)cc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C23H20N2O3S/c1-22(2)19-13-15(17-9-11-29-14-17)4-6-20(19)24(3)23(22)10-8-16-12-18(25(26)27)5-7-21(16)28-23/h4-14H,1-3H3/t23-/m1/s1
InChIKeyPFOQLRCHBSEBKH-HSZRJFAPSA-N
XLogP5.85
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]?
The IUPAC name of (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole] (CID 139049964) is (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole].
What is the SMILES notation for (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]?
The canonical SMILES for (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole] is CN1c2ccc(-c3ccsc3)cc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]?
The InChIKey is PFOQLRCHBSEBKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-22(2)19-13-15(17-9-11-29-14-17)4-6-20(19)24(3)23(22)10-8-16-12-18(25(26)27)5-7-21(16)28-23/h4-14H,1-3H3/t23-/m1/s1.
What are the key properties of (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole]?
(2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole] has a molecular weight of 404.49 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1',3',3'-trimethyl-6-nitro-5'-thiophen-3-ylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 139049964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).