3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]

C26H26N2O3S — CID 15425134

IUPAC3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(CCCCc2cccs2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C26H26N2O3S/c1-25(2)22-10-3-4-11-23(22)27(16-6-5-8-21-9-7-17-32-21)26(25)15-14-19-18-20(28(29)30)12-13-24(19)31-26/h3-4,7,9-15,17-18H,5-6,8,16H2,1-2H3
InChIKeyQCXUBQDSIMJZLB-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.58
Rot. Bonds6

About 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]

3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] (PubChem CID 15425134) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]
PubChem CID15425134
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(CCCCc2cccs2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C26H26N2O3S/c1-25(2)22-10-3-4-11-23(22)27(16-6-5-8-21-9-7-17-32-21)26(25)15-14-19-18-20(28(29)30)12-13-24(19)31-26/h3-4,7,9-15,17-18H,5-6,8,16H2,1-2H3
InChIKeyQCXUBQDSIMJZLB-UHFFFAOYSA-N
XLogP6.58
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.58
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 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] (CID 15425134) is 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] is CC1(C)c2ccccc2N(CCCCc2cccs2)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]?
The InChIKey is QCXUBQDSIMJZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-25(2)22-10-3-4-11-23(22)27(16-6-5-8-21-9-7-17-32-21)26(25)15-14-19-18-20(28(29)30)12-13-24(19)31-26/h3-4,7,9-15,17-18H,5-6,8,16H2,1-2H3.
What are the key properties of 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole]?
3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] has a molecular weight of 446.57 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-6-nitro-1'-(4-thiophen-2-ylbutyl)spiro[chromene-2,2'-indole] is sourced from PubChem (CID 15425134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).