3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]

C32H28N2O3 — CID 58520560

IUPAC3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]
SMILESCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(-c3ccccc3)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C32H28N2O3/c1-22-19-27(34(35)36)20-26-17-18-32(37-30(22)26)31(2,3)28-11-7-8-12-29(28)33(32)21-23-13-15-25(16-14-23)24-9-5-4-6-10-24/h4-20H,21H2,1-3H3
InChIKeyZHFLBTQIWRNFCP-UHFFFAOYSA-N
MW488.59 g/mol
LogP7.67
Rot. Bonds4

About 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]

3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] (PubChem CID 58520560) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]
PubChem CID58520560
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]
SMILESCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(-c3ccccc3)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C32H28N2O3/c1-22-19-27(34(35)36)20-26-17-18-32(37-30(22)26)31(2,3)28-11-7-8-12-29(28)33(32)21-23-13-15-25(16-14-23)24-9-5-4-6-10-24/h4-20H,21H2,1-3H3
InChIKeyZHFLBTQIWRNFCP-UHFFFAOYSA-N
XLogP7.67
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 57.67
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 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]?
The IUPAC name of 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] (CID 58520560) is 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] is Cc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(-c3ccccc3)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]?
The InChIKey is ZHFLBTQIWRNFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-22-19-27(34(35)36)20-26-17-18-32(37-30(22)26)31(2,3)28-11-7-8-12-29(28)33(32)21-23-13-15-25(16-14-23)24-9-5-4-6-10-24/h4-20H,21H2,1-3H3.
What are the key properties of 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]?
3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] has a molecular weight of 488.59 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3',8-trimethyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] is sourced from PubChem (CID 58520560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).