ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate

C17H21NO2 — CID 67784827

IUPACethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate
SMILESCCOC(=O)C1=C2N=C3CCCC(C)(C)C3=C2CC=C1
InChIInChI=1S/C17H21NO2/c1-4-20-16(19)12-8-5-7-11-14-13(18-15(11)12)9-6-10-17(14,2)3/h5,8H,4,6-7,9-10H2,1-3H3
InChIKeyBVVOBYMWVNLOQV-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.72
Rot. Bonds2

About ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate

ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate (PubChem CID 67784827) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate
PubChem CID67784827
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate
SMILESCCOC(=O)C1=C2N=C3CCCC(C)(C)C3=C2CC=C1
InChIInChI=1S/C17H21NO2/c1-4-20-16(19)12-8-5-7-11-14-13(18-15(11)12)9-6-10-17(14,2)3/h5,8H,4,6-7,9-10H2,1-3H3
InChIKeyBVVOBYMWVNLOQV-UHFFFAOYSA-N
XLogP3.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate (CID 67784827) is ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate is CCOC(=O)C1=C2N=C3CCCC(C)(C)C3=C2CC=C1.
What is the InChIKey of ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate?
The InChIKey is BVVOBYMWVNLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-20-16(19)12-8-5-7-11-14-13(18-15(11)12)9-6-10-17(14,2)3/h5,8H,4,6-7,9-10H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate?
ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-4,6,7,8-tetrahydrocarbazole-1-carboxylate is sourced from PubChem (CID 67784827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).