[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate

C22H22N2O3 — CID 23803161

IUPAC[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccncc1)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C22H22N2O3/c1-2-20(27-22(26)15-11-13-23-14-12-15)21(25)24-18-9-5-3-7-16(18)17-8-4-6-10-19(17)24/h3,5,7,9,11-14,20H,2,4,6,8,10H2,1H3
InChIKeyQLBIJWPABYPEPW-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.19
Rot. Bonds4

About [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate

[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate (PubChem CID 23803161) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate
PubChem CID23803161
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccncc1)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C22H22N2O3/c1-2-20(27-22(26)15-11-13-23-14-12-15)21(25)24-18-9-5-3-7-16(18)17-8-4-6-10-19(17)24/h3,5,7,9,11-14,20H,2,4,6,8,10H2,1H3
InChIKeyQLBIJWPABYPEPW-UHFFFAOYSA-N
XLogP4.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate (CID 23803161) is [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate is CCC(OC(=O)c1ccncc1)C(=O)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate?
The InChIKey is QLBIJWPABYPEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-20(27-22(26)15-11-13-23-14-12-15)21(25)24-18-9-5-3-7-16(18)17-8-4-6-10-19(17)24/h3,5,7,9,11-14,20H,2,4,6,8,10H2,1H3.
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate?
[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 23803161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).