methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C17H22BrNO3 — CID 58197056

IUPACmethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCOC(=O)C1(N)c2cc(Br)ccc2CC12CCC(OC)CC2
InChIInChI=1S/C17H22BrNO3/c1-21-13-5-7-16(8-6-13)10-11-3-4-12(18)9-14(11)17(16,19)15(20)22-2/h3-4,9,13H,5-8,10,19H2,1-2H3
InChIKeyKNINSWOWXAZVAU-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.91
Rot. Bonds2

About methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 58197056) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID58197056
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Namemethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCOC(=O)C1(N)c2cc(Br)ccc2CC12CCC(OC)CC2
InChIInChI=1S/C17H22BrNO3/c1-21-13-5-7-16(8-6-13)10-11-3-4-12(18)9-14(11)17(16,19)15(20)22-2/h3-4,9,13H,5-8,10,19H2,1-2H3
InChIKeyKNINSWOWXAZVAU-UHFFFAOYSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 58197056) is methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is COC(=O)C1(N)c2cc(Br)ccc2CC12CCC(OC)CC2.
What is the InChIKey of methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is KNINSWOWXAZVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-21-13-5-7-16(8-6-13)10-11-3-4-12(18)9-14(11)17(16,19)15(20)22-2/h3-4,9,13H,5-8,10,19H2,1-2H3.
What are the key properties of methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 58197056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).