1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C26H22F2N2O3 — CID 67688493

IUPAC1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2F)c2ccccc2C1(C)C
InChIInChI=1S/C26H22F2N2O3/c1-16-12-20(30(31)32)13-17-10-11-26(33-24(16)17)25(2,3)21-6-4-5-7-23(21)29(26)15-18-8-9-19(27)14-22(18)28/h4-14H,15H2,1-3H3
InChIKeyNNHXJDHZQSJYDN-UHFFFAOYSA-N
MW448.47 g/mol
LogP6.28
Rot. Bonds3

About 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 67688493) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID67688493
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC Name1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2F)c2ccccc2C1(C)C
InChIInChI=1S/C26H22F2N2O3/c1-16-12-20(30(31)32)13-17-10-11-26(33-24(16)17)25(2,3)21-6-4-5-7-23(21)29(26)15-18-8-9-19(27)14-22(18)28/h4-14H,15H2,1-3H3
InChIKeyNNHXJDHZQSJYDN-UHFFFAOYSA-N
XLogP6.28
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 56.28
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 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 67688493) is 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is Cc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2F)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is NNHXJDHZQSJYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c1-16-12-20(30(31)32)13-17-10-11-26(33-24(16)17)25(2,3)21-6-4-5-7-23(21)29(26)15-18-8-9-19(27)14-22(18)28/h4-14H,15H2,1-3H3.
What are the key properties of 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 448.47 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,4-difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 67688493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).