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

C32H28N2O3S — CID 70673443

IUPAC3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(-c3ccccc3)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C32H28N2O3S/c1-31(2)27-11-7-8-12-28(27)33(21-22-13-15-24(16-14-22)23-9-5-4-6-10-23)32(31)18-17-25-19-26(34(35)36)20-29(38-3)30(25)37-32/h4-20H,21H2,1-3H3
InChIKeyAJEJINLFHUKYAK-UHFFFAOYSA-N
MW520.65 g/mol
LogP8.08
Rot. Bonds5

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

3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] (PubChem CID 70673443) has the molecular formula C32H28N2O3S and a molecular weight of 520.65 g/mol. Its IUPAC name is 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]
PubChem CID70673443
Molecular FormulaC32H28N2O3S
Molecular Weight520.65 g/mol
Exact Mass520.18
IUPAC Name3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(-c3ccccc3)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C32H28N2O3S/c1-31(2)27-11-7-8-12-28(27)33(21-22-13-15-24(16-14-22)23-9-5-4-6-10-23)32(31)18-17-25-19-26(34(35)36)20-29(38-3)30(25)37-32/h4-20H,21H2,1-3H3
InChIKeyAJEJINLFHUKYAK-UHFFFAOYSA-N
XLogP8.08
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 58.08
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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Related Compounds

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CID 19083828
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CID 19083870
CID 19083870
CID 19083880
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CID 19084060
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CID 19084493
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Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] (CID 70673443) is 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] is CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(-c3ccccc3)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]?
The InChIKey is AJEJINLFHUKYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3S/c1-31(2)27-11-7-8-12-28(27)33(21-22-13-15-24(16-14-22)23-9-5-4-6-10-23)32(31)18-17-25-19-26(34(35)36)20-29(38-3)30(25)37-32/h4-20H,21H2,1-3H3.
What are the key properties of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]?
3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] has a molecular weight of 520.65 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole] is sourced from PubChem (CID 70673443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).