N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

C25H32N2O4 — CID 51497034

IUPACN-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2[nH]c3ccccc3c2C)C[C@H]2CCCO2)c(OC)c1OC
InChIInChI=1S/C25H32N2O4/c1-17-20-9-5-6-10-21(20)26-22(17)16-27(15-19-8-7-13-31-19)14-18-11-12-23(28-2)25(30-4)24(18)29-3/h5-6,9-12,19,26H,7-8,13-16H2,1-4H3/t19-/m1/s1
InChIKeySENUVFBVUYYHDB-LJQANCHMSA-N
MW424.54 g/mol
LogP4.68
Rot. Bonds9

About N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (PubChem CID 51497034) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
PubChem CID51497034
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC NameN-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2[nH]c3ccccc3c2C)C[C@H]2CCCO2)c(OC)c1OC
InChIInChI=1S/C25H32N2O4/c1-17-20-9-5-6-10-21(20)26-22(17)16-27(15-19-8-7-13-31-19)14-18-11-12-23(28-2)25(30-4)24(18)29-3/h5-6,9-12,19,26H,7-8,13-16H2,1-4H3/t19-/m1/s1
InChIKeySENUVFBVUYYHDB-LJQANCHMSA-N
XLogP4.68
TPSA55.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 46954458
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818389
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92589582
N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51492860
N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954450
N-[(2,3-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818394
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818392
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (CID 51497034) is N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is COc1ccc(CN(Cc2[nH]c3ccccc3c2C)C[C@H]2CCCO2)c(OC)c1OC.
What is the InChIKey of N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The InChIKey is SENUVFBVUYYHDB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17-20-9-5-6-10-21(20)26-22(17)16-27(15-19-8-7-13-31-19)14-18-11-12-23(28-2)25(30-4)24(18)29-3/h5-6,9-12,19,26H,7-8,13-16H2,1-4H3/t19-/m1/s1.
What are the key properties of N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine has a molecular weight of 424.54 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 51497034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).