1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C17H20BrNO3 — CID 164582640

IUPAC1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCOc1cc2c(cc1C)C=C(Br)C21CCC(N)(C(=O)O)CC1
InChIInChI=1S/C17H20BrNO3/c1-10-7-11-8-14(18)16(12(11)9-13(10)22-2)3-5-17(19,6-4-16)15(20)21/h7-9H,3-6,19H2,1-2H3,(H,20,21)
InChIKeyNGZOIYYPSWJHMC-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.35
Rot. Bonds2

About 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164582640) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164582640
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCOc1cc2c(cc1C)C=C(Br)C21CCC(N)(C(=O)O)CC1
InChIInChI=1S/C17H20BrNO3/c1-10-7-11-8-14(18)16(12(11)9-13(10)22-2)3-5-17(19,6-4-16)15(20)21/h7-9H,3-6,19H2,1-2H3,(H,20,21)
InChIKeyNGZOIYYPSWJHMC-UHFFFAOYSA-N
XLogP3.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
CID 164582325
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
CID 164582687
CID 164582687
4-amino-7-methoxy-8-methyl-3,5-dihydro-2H-1-benzothiepine-4-carboxylic acid
CID 82625213
2-(1-aminocyclopentyl)-4-methoxy-5-methylphenol
CID 117316532
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(2-bromo-5-methoxy-4-methylphenyl)cyclohexan-1-amine
CID 117480325
2-[1-(2-hydroxy-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 117344693
(1-aminocyclopropyl)-(4,5-dimethoxy-2-methylphenyl)methanone
CID 116924321
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
1-(5-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481809
1-(2-hydroxy-5-methoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117344803

Frequently Asked Questions

What is the IUPAC name of 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164582640) is 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid is COc1cc2c(cc1C)C=C(Br)C21CCC(N)(C(=O)O)CC1.
What is the InChIKey of 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is NGZOIYYPSWJHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-10-7-11-8-14(18)16(12(11)9-13(10)22-2)3-5-17(19,6-4-16)15(20)21/h7-9H,3-6,19H2,1-2H3,(H,20,21).
What are the key properties of 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 366.26 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164582640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).