1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]

C29H22N2O3 — CID 12549888

IUPAC1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]
SMILESCN1c2ccccc2C(c2ccccc2)(c2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C29H22N2O3/c1-30-26-15-9-8-14-25(26)29(22-10-4-2-5-11-22,23-12-6-3-7-13-23)28(30)19-18-21-20-24(31(32)33)16-17-27(21)34-28/h2-20H,1H3
InChIKeyTUTJXVRVWTUJCX-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.18
Rot. Bonds3

About 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]

1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole] (PubChem CID 12549888) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]
PubChem CID12549888
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]
SMILESCN1c2ccccc2C(c2ccccc2)(c2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C29H22N2O3/c1-30-26-15-9-8-14-25(26)29(22-10-4-2-5-11-22,23-12-6-3-7-13-23)28(30)19-18-21-20-24(31(32)33)16-17-27(21)34-28/h2-20H,1H3
InChIKeyTUTJXVRVWTUJCX-UHFFFAOYSA-N
XLogP6.18
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.18
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'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]?
The IUPAC name of 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole] (CID 12549888) is 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole] is CN1c2ccccc2C(c2ccccc2)(c2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]?
The InChIKey is TUTJXVRVWTUJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-30-26-15-9-8-14-25(26)29(22-10-4-2-5-11-22,23-12-6-3-7-13-23)28(30)19-18-21-20-24(31(32)33)16-17-27(21)34-28/h2-20H,1H3.
What are the key properties of 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole]?
1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole] has a molecular weight of 446.51 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-6-nitro-3',3'-diphenylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 12549888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).