methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate

C14H16BrNO2 — CID 135061181

IUPACmethyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
SMILESCOC(=O)N1c2cc(Br)ccc2[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H16BrNO2/c1-18-14(17)16-12-5-3-2-4-10(12)11-7-6-9(15)8-13(11)16/h6-8,10,12H,2-5H2,1H3/t10-,12+/m0/s1
InChIKeyVQTSUEGHZLACMM-CMPLNLGQSA-N
MW310.19 g/mol
LogP4.06
Rot. Bonds

About methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate

methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate (PubChem CID 135061181) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
PubChem CID135061181
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Namemethyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
SMILESCOC(=O)N1c2cc(Br)ccc2[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H16BrNO2/c1-18-14(17)16-12-5-3-2-4-10(12)11-7-6-9(15)8-13(11)16/h6-8,10,12H,2-5H2,1H3/t10-,12+/m0/s1
InChIKeyVQTSUEGHZLACMM-CMPLNLGQSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The IUPAC name of methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate (CID 135061181) is methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate.
What is the SMILES notation for methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The canonical SMILES for methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate is COC(=O)N1c2cc(Br)ccc2[C@@H]2CCCC[C@H]21.
What is the InChIKey of methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The InChIKey is VQTSUEGHZLACMM-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-18-14(17)16-12-5-3-2-4-10(12)11-7-6-9(15)8-13(11)16/h6-8,10,12H,2-5H2,1H3/t10-,12+/m0/s1.
What are the key properties of methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,9aR)-7-bromo-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate is sourced from PubChem (CID 135061181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).