(4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine

C15H17N3 — CID 150434338

IUPAC(4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine
SMILESc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1c1ncc[nH]1
InChIInChI=1S/C15H17N3/c1-2-5-12-11(4-1)10-14-13(12)6-3-9-18(14)15-16-7-8-17-15/h1-2,4-5,7-8,13-14H,3,6,9-10H2,(H,16,17)/t13-,14+/m1/s1
InChIKeyHKLBNSDSPQPLTA-KGLIPLIRSA-N
MW239.32 g/mol
LogP2.72
Rot. Bonds1

About (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine

(4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine (PubChem CID 150434338) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine.

Molecular Properties

Compound Name(4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine
PubChem CID150434338
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name(4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine
SMILESc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1c1ncc[nH]1
InChIInChI=1S/C15H17N3/c1-2-5-12-11(4-1)10-14-13(12)6-3-9-18(14)15-16-7-8-17-15/h1-2,4-5,7-8,13-14H,3,6,9-10H2,(H,16,17)/t13-,14+/m1/s1
InChIKeyHKLBNSDSPQPLTA-KGLIPLIRSA-N
XLogP2.72
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine?
The IUPAC name of (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine (CID 150434338) is (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine.
What is the SMILES notation for (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine?
The canonical SMILES for (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine is c1ccc2c(c1)C[C@H]1[C@@H]2CCCN1c1ncc[nH]1.
What is the InChIKey of (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine?
The InChIKey is HKLBNSDSPQPLTA-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H17N3/c1-2-5-12-11(4-1)10-14-13(12)6-3-9-18(14)15-16-7-8-17-15/h1-2,4-5,7-8,13-14H,3,6,9-10H2,(H,16,17)/t13-,14+/m1/s1.
What are the key properties of (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine?
(4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine has a molecular weight of 239.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-1-(1H-imidazol-2-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine is sourced from PubChem (CID 150434338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).