1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid

C20H21BrN2O2 — CID 164583012

IUPAC1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Br)c2)CCC2(CC1)CNc1ccccc12
InChIInChI=1S/C20H21BrN2O2/c21-14-4-3-5-15(12-14)23-20(18(24)25)10-8-19(9-11-20)13-22-17-7-2-1-6-16(17)19/h1-7,12,22-23H,8-11,13H2,(H,24,25)
InChIKeyCJMOKWIFRYSNKM-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.62
Rot. Bonds3

About 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164583012) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164583012
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Br)c2)CCC2(CC1)CNc1ccccc12
InChIInChI=1S/C20H21BrN2O2/c21-14-4-3-5-15(12-14)23-20(18(24)25)10-8-19(9-11-20)13-22-17-7-2-1-6-16(17)19/h1-7,12,22-23H,8-11,13H2,(H,24,25)
InChIKeyCJMOKWIFRYSNKM-UHFFFAOYSA-N
XLogP4.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164581896
1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164582360
(2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918339
1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582846
4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid
CID 60994832
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550
3-(3-bromoanilino)piperidine-3-carboxamide
CID 79307348
3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993559
1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid
CID 164581875

Frequently Asked Questions

What is the IUPAC name of 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid (CID 164583012) is 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1(Nc2cccc(Br)c2)CCC2(CC1)CNc1ccccc12.
What is the InChIKey of 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is CJMOKWIFRYSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c21-14-4-3-5-15(12-14)23-20(18(24)25)10-8-19(9-11-20)13-22-17-7-2-1-6-16(17)19/h1-7,12,22-23H,8-11,13H2,(H,24,25).
What are the key properties of 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid?
1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 401.30 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164583012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).