N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide

C20H26BrN3O — CID 125434428

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H26BrN3O/c1-13-16-11-15(21)7-8-17(16)23-19(13)20(25)22-12-14-5-4-10-24-9-3-2-6-18(14)24/h7-8,11,14,18,23H,2-6,9-10,12H2,1H3,(H,22,25)/t14-,18+/m1/s1
InChIKeyBHJAVPVHIGROFR-KDOFPFPSSA-N
MW404.35 g/mol
LogP4.23
Rot. Bonds3

About N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide (PubChem CID 125434428) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide
PubChem CID125434428
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H26BrN3O/c1-13-16-11-15(21)7-8-17(16)23-19(13)20(25)22-12-14-5-4-10-24-9-3-2-6-18(14)24/h7-8,11,14,18,23H,2-6,9-10,12H2,1H3,(H,22,25)/t14-,18+/m1/s1
InChIKeyBHJAVPVHIGROFR-KDOFPFPSSA-N
XLogP4.23
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 125387938
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide
CID 7693934
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
CID 122714860
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
CID 123132625
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-methoxy-N,3-dimethyl-1H-indole-2-carboxamide
CID 135637975
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 125402338
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-bromoindol-1-yl)acetamide
CID 42506818
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4,7-dimethoxy-1H-indole-2-carboxamide
CID 162960612
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1H-indole-2-carboxamide
CID 91636949
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 124861903
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 163091626

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide (CID 125434428) is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide is Cc1c(C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)[nH]c2ccc(Br)cc12.
What is the InChIKey of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide?
The InChIKey is BHJAVPVHIGROFR-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H26BrN3O/c1-13-16-11-15(21)7-8-17(16)23-19(13)20(25)22-12-14-5-4-10-24-9-3-2-6-18(14)24/h7-8,11,14,18,23H,2-6,9-10,12H2,1H3,(H,22,25)/t14-,18+/m1/s1.
What are the key properties of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide?
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide has a molecular weight of 404.35 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 125434428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).