N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide

C21H28BrN3O — CID 42507307

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide
SMILESO=C(CCn1ccc2cc(Br)ccc21)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C21H28BrN3O/c22-18-6-7-20-16(14-18)8-12-25(20)13-9-21(26)23-15-17-4-3-11-24-10-2-1-5-19(17)24/h6-8,12,14,17,19H,1-5,9-11,13,15H2,(H,23,26)/t17-,19+/m0/s1
InChIKeyKEEWLCSGAWUNRN-PKOBYXMFSA-N
MW418.38 g/mol
LogP4.17
Rot. Bonds5

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide (PubChem CID 42507307) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide
PubChem CID42507307
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide
SMILESO=C(CCn1ccc2cc(Br)ccc21)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C21H28BrN3O/c22-18-6-7-20-16(14-18)8-12-25(20)13-9-21(26)23-15-17-4-3-11-24-10-2-1-5-19(17)24/h6-8,12,14,17,19H,1-5,9-11,13,15H2,(H,23,26)/t17-,19+/m0/s1
InChIKeyKEEWLCSGAWUNRN-PKOBYXMFSA-N
XLogP4.17
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide (CID 42507307) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide is O=C(CCn1ccc2cc(Br)ccc21)NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide?
The InChIKey is KEEWLCSGAWUNRN-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H28BrN3O/c22-18-6-7-20-16(14-18)8-12-25(20)13-9-21(26)23-15-17-4-3-11-24-10-2-1-5-19(17)24/h6-8,12,14,17,19H,1-5,9-11,13,15H2,(H,23,26)/t17-,19+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide has a molecular weight of 418.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(5-bromoindol-1-yl)propanamide is sourced from PubChem (CID 42507307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).