N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C26H33N3O4 — CID 90750670

IUPACN-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1cc(C(=O)N(CCC2CCCN2C)Cn2ccc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C26H33N3O4/c1-27-13-7-9-21(27)12-15-29(18-28-14-11-19-8-5-6-10-22(19)28)26(30)20-16-23(31-2)25(33-4)24(17-20)32-3/h5-6,8,10-11,14,16-17,21H,7,9,12-13,15,18H2,1-4H3
InChIKeyYVWBCKUMANYWRX-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.25
Rot. Bonds9

About N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 90750670) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID90750670
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1cc(C(=O)N(CCC2CCCN2C)Cn2ccc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C26H33N3O4/c1-27-13-7-9-21(27)12-15-29(18-28-14-11-19-8-5-6-10-22(19)28)26(30)20-16-23(31-2)25(33-4)24(17-20)32-3/h5-6,8,10-11,14,16-17,21H,7,9,12-13,15,18H2,1-4H3
InChIKeyYVWBCKUMANYWRX-UHFFFAOYSA-N
XLogP4.25
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
CID 59052012
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)-N-(naphthalen-1-ylmethyl)ethanamine;naphthalene-1-carbaldehyde;3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-(naphthalen-1-ylmethyl)benzamide
CID 159388470
N-(1-benzothiophen-3-ylmethyl)-3,4-bis(hydroxymethyl)-5-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59502253
N-[[5,6-bis(ethenyl)-2-pyridinyl]methyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;ethane;3,4,5-trimethoxy-N-[3-(2-methylpropylamino)propyl]-N-naphthalen-2-ylbenzamide
CID 143210539
N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59052282
1-methylbenzimidazole-2-carbaldehyde;N-[(3-methyl-1H-benzimidazol-3-ium-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine;2-(1-methylpyrrolidin-2-yl)ethanamine;3,4,5-trimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 157197950
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982383
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
1-[3-(3,4,5-trimethoxyphenoxy)propyl]indole
CID 141115136
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 68682538
N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 59772990

Frequently Asked Questions

What is the IUPAC name of N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 90750670) is N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1cc(C(=O)N(CCC2CCCN2C)Cn2ccc3ccccc32)cc(OC)c1OC.
What is the InChIKey of N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is YVWBCKUMANYWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-27-13-7-9-21(27)12-15-29(18-28-14-11-19-8-5-6-10-22(19)28)26(30)20-16-23(31-2)25(33-4)24(17-20)32-3/h5-6,8,10-11,14,16-17,21H,7,9,12-13,15,18H2,1-4H3.
What are the key properties of N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 451.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(indol-1-ylmethyl)-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 90750670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).