methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate

C17H23NO2 — CID 69162939

IUPACmethyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate
SMILESCOC(=O)C1=CC2=C3CCCCC3N(C(C)C)C2C=C1
InChIInChI=1S/C17H23NO2/c1-11(2)18-15-7-5-4-6-13(15)14-10-12(17(19)20-3)8-9-16(14)18/h8-11,15-16H,4-7H2,1-3H3
InChIKeyKHUSSUQHJRAMAX-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.99
Rot. Bonds2

About methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate

methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate (PubChem CID 69162939) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate
PubChem CID69162939
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate
SMILESCOC(=O)C1=CC2=C3CCCCC3N(C(C)C)C2C=C1
InChIInChI=1S/C17H23NO2/c1-11(2)18-15-7-5-4-6-13(15)14-10-12(17(19)20-3)8-9-16(14)18/h8-11,15-16H,4-7H2,1-3H3
InChIKeyKHUSSUQHJRAMAX-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate (CID 69162939) is methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate is COC(=O)C1=CC2=C3CCCCC3N(C(C)C)C2C=C1.
What is the InChIKey of methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate?
The InChIKey is KHUSSUQHJRAMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11(2)18-15-7-5-4-6-13(15)14-10-12(17(19)20-3)8-9-16(14)18/h8-11,15-16H,4-7H2,1-3H3.
What are the key properties of methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate?
methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-propan-2-yl-5,6,7,8,8a,9a-hexahydrocarbazole-3-carboxylate is sourced from PubChem (CID 69162939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).