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

C18H24BrNO3 — CID 58197140

IUPACethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1(N)c2cc(Br)ccc2CC12CCC(OC)CC2
InChIInChI=1S/C18H24BrNO3/c1-3-23-16(21)18(20)15-10-13(19)5-4-12(15)11-17(18)8-6-14(22-2)7-9-17/h4-5,10,14H,3,6-9,11,20H2,1-2H3
InChIKeyHJATYQVCCHYDIE-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.30
Rot. Bonds3

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

ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 58197140) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 g/mol. Its IUPAC name is ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID58197140
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
IUPAC Nameethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1(N)c2cc(Br)ccc2CC12CCC(OC)CC2
InChIInChI=1S/C18H24BrNO3/c1-3-23-16(21)18(20)15-10-13(19)5-4-12(15)11-17(18)8-6-14(22-2)7-9-17/h4-5,10,14H,3,6-9,11,20H2,1-2H3
InChIKeyHJATYQVCCHYDIE-UHFFFAOYSA-N
XLogP3.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 58197140) is ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)C1(N)c2cc(Br)ccc2CC12CCC(OC)CC2.
What is the InChIKey of ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is HJATYQVCCHYDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO3/c1-3-23-16(21)18(20)15-10-13(19)5-4-12(15)11-17(18)8-6-14(22-2)7-9-17/h4-5,10,14H,3,6-9,11,20H2,1-2H3.
What are the key properties of ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-6-bromo-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 58197140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).