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

C21H29N3O2 — CID 125387938

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c(C)c2c1
InChIInChI=1S/C21H29N3O2/c1-14-17-12-16(26-2)8-9-18(17)23-20(14)21(25)22-13-15-6-5-11-24-10-4-3-7-19(15)24/h8-9,12,15,19,23H,3-7,10-11,13H2,1-2H3,(H,22,25)/t15-,19-/m0/s1
InChIKeyLBKKOBZEZMOUDN-KXBFYZLASA-N
MW355.48 g/mol
LogP3.48
Rot. Bonds4

About 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

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 (PubChem CID 125387938) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
PubChem CID125387938
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c(C)c2c1
InChIInChI=1S/C21H29N3O2/c1-14-17-12-16(26-2)8-9-18(17)23-20(14)21(25)22-13-15-6-5-11-24-10-4-3-7-19(15)24/h8-9,12,15,19,23H,3-7,10-11,13H2,1-2H3,(H,22,25)/t15-,19-/m0/s1
InChIKeyLBKKOBZEZMOUDN-KXBFYZLASA-N
XLogP3.48
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2[nH]c(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c(C)c2c1.
What is the InChIKey of 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?
The InChIKey is LBKKOBZEZMOUDN-KXBFYZLASA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14-17-12-16(26-2)8-9-18(17)23-20(14)21(25)22-13-15-6-5-11-24-10-4-3-7-19(15)24/h8-9,12,15,19,23H,3-7,10-11,13H2,1-2H3,(H,22,25)/t15-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 355.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125387938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).