2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde

C23H23BrN2O3 — CID 176975394

IUPAC2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde
SMILES[H]/N=C/c1cc(OC2CCC3(CC2)C(=O)N(CC=O)c2cccc(Br)c23)ccc1C
InChIInChI=1S/C23H23BrN2O3/c1-15-5-6-18(13-16(15)14-25)29-17-7-9-23(10-8-17)21-19(24)3-2-4-20(21)26(11-12-27)22(23)28/h2-6,12-14,17,25H,7-11H2,1H3/b25-14+
InChIKeyKQGULEUBTCNDAM-AFUMVMLFSA-N
MW455.35 g/mol
LogP4.56
Rot. Bonds5

About 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde

2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde (PubChem CID 176975394) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde
PubChem CID176975394
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Name2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde
SMILES[H]/N=C/c1cc(OC2CCC3(CC2)C(=O)N(CC=O)c2cccc(Br)c23)ccc1C
InChIInChI=1S/C23H23BrN2O3/c1-15-5-6-18(13-16(15)14-25)29-17-7-9-23(10-8-17)21-19(24)3-2-4-20(21)26(11-12-27)22(23)28/h2-6,12-14,17,25H,7-11H2,1H3/b25-14+
InChIKeyKQGULEUBTCNDAM-AFUMVMLFSA-N
XLogP4.56
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde?
The IUPAC name of 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde (CID 176975394) is 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde.
What is the SMILES notation for 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde?
The canonical SMILES for 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde is [H]/N=C/c1cc(OC2CCC3(CC2)C(=O)N(CC=O)c2cccc(Br)c23)ccc1C.
What is the InChIKey of 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde?
The InChIKey is KQGULEUBTCNDAM-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-15-5-6-18(13-16(15)14-25)29-17-7-9-23(10-8-17)21-19(24)3-2-4-20(21)26(11-12-27)22(23)28/h2-6,12-14,17,25H,7-11H2,1H3/b25-14+.
What are the key properties of 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde?
2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde has a molecular weight of 455.35 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4'-bromo-4-(3-methanimidoyl-4-methylphenoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]acetaldehyde is sourced from PubChem (CID 176975394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).