1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid

C24H25BrN2O3 — CID 164581875

IUPAC1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid
SMILESCN1C(=O)C2(CCC(Nc3cccc(Br)c3)(C(=O)O)CC2)c2cc(C3CC3)ccc21
InChIInChI=1S/C24H25BrN2O3/c1-27-20-8-7-16(15-5-6-15)13-19(20)23(21(27)28)9-11-24(12-10-23,22(29)30)26-18-4-2-3-17(25)14-18/h2-4,7-8,13-15,26H,5-6,9-12H2,1H3,(H,29,30)
InChIKeyCUSRWAFWHMLWHB-UHFFFAOYSA-N
MW469.38 g/mol
LogP5.05
Rot. Bonds4

About 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid

1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid (PubChem CID 164581875) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid
PubChem CID164581875
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC Name1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid
SMILESCN1C(=O)C2(CCC(Nc3cccc(Br)c3)(C(=O)O)CC2)c2cc(C3CC3)ccc21
InChIInChI=1S/C24H25BrN2O3/c1-27-20-8-7-16(15-5-6-15)13-19(20)23(21(27)28)9-11-24(12-10-23,22(29)30)26-18-4-2-3-17(25)14-18/h2-4,7-8,13-15,26H,5-6,9-12H2,1H3,(H,29,30)
InChIKeyCUSRWAFWHMLWHB-UHFFFAOYSA-N
XLogP5.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid?
The IUPAC name of 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid (CID 164581875) is 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid?
The canonical SMILES for 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid is CN1C(=O)C2(CCC(Nc3cccc(Br)c3)(C(=O)O)CC2)c2cc(C3CC3)ccc21.
What is the InChIKey of 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid?
The InChIKey is CUSRWAFWHMLWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-27-20-8-7-16(15-5-6-15)13-19(20)23(21(27)28)9-11-24(12-10-23,22(29)30)26-18-4-2-3-17(25)14-18/h2-4,7-8,13-15,26H,5-6,9-12H2,1H3,(H,29,30).
What are the key properties of 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid?
1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid has a molecular weight of 469.38 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid is sourced from PubChem (CID 164581875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).