[(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate

C16H16N2O2 — CID 52945671

IUPAC[(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C16H16N2O2/c1-3-10(2)20-16(19)14-8-12-11-6-4-5-7-13(11)18-15(12)9-17-14/h4-10,18H,3H2,1-2H3/t10-/m1/s1
InChIKeyHRNSOLSYHZMSCD-SNVBAGLBSA-N
MW268.32 g/mol
LogP3.67
Rot. Bonds3

About [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate

[(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 52945671) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID52945671
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name[(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C16H16N2O2/c1-3-10(2)20-16(19)14-8-12-11-6-4-5-7-13(11)18-15(12)9-17-14/h4-10,18H,3H2,1-2H3/t10-/m1/s1
InChIKeyHRNSOLSYHZMSCD-SNVBAGLBSA-N
XLogP3.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate (CID 52945671) is [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate is CC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is HRNSOLSYHZMSCD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-10(2)20-16(19)14-8-12-11-6-4-5-7-13(11)18-15(12)9-17-14/h4-10,18H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate?
[(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52945671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).