8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde

C20H18BrNO2 — CID 5182854

IUPAC8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(C=O)cc(Br)c1O2
InChIInChI=1S/C20H18BrNO2/c1-19(2)15-6-4-5-7-17(15)22(3)20(19)9-8-14-10-13(12-23)11-16(21)18(14)24-20/h4-12H,1-3H3
InChIKeyCDTMSUARDNMJCC-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.79
Rot. Bonds1

About 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde

8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde (PubChem CID 5182854) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde.

Molecular Properties

Compound Name8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
PubChem CID5182854
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1cc(C=O)cc(Br)c1O2
InChIInChI=1S/C20H18BrNO2/c1-19(2)15-6-4-5-7-17(15)22(3)20(19)9-8-14-10-13(12-23)11-16(21)18(14)24-20/h4-12H,1-3H3
InChIKeyCDTMSUARDNMJCC-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde?
The IUPAC name of 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde (CID 5182854) is 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde.
What is the SMILES notation for 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde?
The canonical SMILES for 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde is CN1c2ccccc2C(C)(C)C12C=Cc1cc(C=O)cc(Br)c1O2.
What is the InChIKey of 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde?
The InChIKey is CDTMSUARDNMJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-19(2)15-6-4-5-7-17(15)22(3)20(19)9-8-14-10-13(12-23)11-16(21)18(14)24-20/h4-12H,1-3H3.
What are the key properties of 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde?
8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde has a molecular weight of 384.27 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde is sourced from PubChem (CID 5182854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).