ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate

C22H26N2O2 — CID 43841999

IUPACethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(C)c2cc1N1CCCCCC1
InChIInChI=1S/C22H26N2O2/c1-3-26-22(25)18-14-17-16-10-6-7-11-19(16)23(2)20(17)15-21(18)24-12-8-4-5-9-13-24/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3
InChIKeyDHKVMUOCZARAPE-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.89
Rot. Bonds3

About ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate

ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate (PubChem CID 43841999) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
PubChem CID43841999
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Nameethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(C)c2cc1N1CCCCCC1
InChIInChI=1S/C22H26N2O2/c1-3-26-22(25)18-14-17-16-10-6-7-11-19(16)23(2)20(17)15-21(18)24-12-8-4-5-9-13-24/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3
InChIKeyDHKVMUOCZARAPE-UHFFFAOYSA-N
XLogP4.89
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate?
The IUPAC name of ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate (CID 43841999) is ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate?
The canonical SMILES for ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(C)c2cc1N1CCCCCC1.
What is the InChIKey of ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate?
The InChIKey is DHKVMUOCZARAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-26-22(25)18-14-17-16-10-6-7-11-19(16)23(2)20(17)15-21(18)24-12-8-4-5-9-13-24/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate?
ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate is sourced from PubChem (CID 43841999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).