(4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate

C16H21NO3 — CID 167949375

IUPAC(4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate
SMILESO=C1CCC(COC(=O)c2cc3c([nH]2)CCCC3)CC1
InChIInChI=1S/C16H21NO3/c18-13-7-5-11(6-8-13)10-20-16(19)15-9-12-3-1-2-4-14(12)17-15/h9,11,17H,1-8,10H2
InChIKeyOJDWVLPWJZODLA-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.81
Rot. Bonds3

About (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate

(4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate (PubChem CID 167949375) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate
PubChem CID167949375
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate
SMILESO=C1CCC(COC(=O)c2cc3c([nH]2)CCCC3)CC1
InChIInChI=1S/C16H21NO3/c18-13-7-5-11(6-8-13)10-20-16(19)15-9-12-3-1-2-4-14(12)17-15/h9,11,17H,1-8,10H2
InChIKeyOJDWVLPWJZODLA-UHFFFAOYSA-N
XLogP2.81
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The IUPAC name of (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate (CID 167949375) is (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate.
What is the SMILES notation for (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The canonical SMILES for (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate is O=C1CCC(COC(=O)c2cc3c([nH]2)CCCC3)CC1.
What is the InChIKey of (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The InChIKey is OJDWVLPWJZODLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-13-7-5-11(6-8-13)10-20-16(19)15-9-12-3-1-2-4-14(12)17-15/h9,11,17H,1-8,10H2.
What are the key properties of (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
(4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 167949375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).