5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide

C51H56N6O2 — CID 158360738

IUPAC5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide
SMILESCN(C)C(=O)n1ccc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc21.CN(C)C(=O)n1ccc2cc(C3(Cc4ccccc4)CCNC3)ccc21
InChIInChI=1S/C29H31N3O.C22H25N3O/c1-30(2)28(33)32-17-15-25-19-26(13-14-27(25)32)29(20-23-9-5-3-6-10-23)16-18-31(22-29)21-24-11-7-4-8-12-24;1-24(2)21(26)25-13-10-18-14-19(8-9-20(18)25)22(11-12-23-16-22)15-17-6-4-3-5-7-17/h3-15,17,19H,16,18,20-22H2,1-2H3;3-10,13-14,23H,11-12,15-16H2,1-2H3
InChIKeyGTKZZWBKLXOVJU-UHFFFAOYSA-N
MW785.05 g/mol
LogP9.20
Rot. Bonds8

About 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide

5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide (PubChem CID 158360738) has the molecular formula C51H56N6O2 and a molecular weight of 785.05 g/mol. Its IUPAC name is 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide.

Molecular Properties

Compound Name5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide
PubChem CID158360738
Molecular FormulaC51H56N6O2
Molecular Weight785.05 g/mol
Exact Mass784.45
IUPAC Name5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide
SMILESCN(C)C(=O)n1ccc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc21.CN(C)C(=O)n1ccc2cc(C3(Cc4ccccc4)CCNC3)ccc21
InChIInChI=1S/C29H31N3O.C22H25N3O/c1-30(2)28(33)32-17-15-25-19-26(13-14-27(25)32)29(20-23-9-5-3-6-10-23)16-18-31(22-29)21-24-11-7-4-8-12-24;1-24(2)21(26)25-13-10-18-14-19(8-9-20(18)25)22(11-12-23-16-22)15-17-6-4-3-5-7-17/h3-15,17,19H,16,18,20-22H2,1-2H3;3-10,13-14,23H,11-12,15-16H2,1-2H3
InChIKeyGTKZZWBKLXOVJU-UHFFFAOYSA-N
XLogP9.20
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-{4-[1-(4-Fluoro-phenyl)-5-methyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006457
N-(4-methylphenyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 10342552
4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-naphthalen-1-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342508
4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342722
N-((1-(4-fluorophenyl)-3-(1-(2-(2-oxoimidazolidin-1-yl)ethyl)piperidin-4-yl)-1H-indol-5-yl)methyl)acetamide
CID 52946023
2-Imidazolidinone,1-[2-[4-[3-(4-fluorophenyl)-5-methyl-1h-indol-1-yl]-3,6-dihydro-1(2h)-pyr idinyl]ethyl]-
CID 9931837
N-(4-(1H-indol-5-yl)benzyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 46882874
N-cyclohexyl-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342705
N-(1-adamantyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342823
4-[(1-methylindol-5-yl)methyl]-N-phenylpiperazine-1-carboxamide
CID 11703005
Urea, N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(1-methyl-1H-indol-3-yl)cyclopentyl)methyl)-
CID 3072884
Urea, N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(1-(2-(dimethylamino)ethyl)-1H-indol-3-yl)cyclopentyl)methyl)-
CID 3072920

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide?
The IUPAC name of 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide (CID 158360738) is 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide.
What is the SMILES notation for 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide?
The canonical SMILES for 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide is CN(C)C(=O)n1ccc2cc(C3(Cc4ccccc4)CCN(Cc4ccccc4)C3)ccc21.CN(C)C(=O)n1ccc2cc(C3(Cc4ccccc4)CCNC3)ccc21.
What is the InChIKey of 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide?
The InChIKey is GTKZZWBKLXOVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O.C22H25N3O/c1-30(2)28(33)32-17-15-25-19-26(13-14-27(25)32)29(20-23-9-5-3-6-10-23)16-18-31(22-29)21-24-11-7-4-8-12-24;1-24(2)21(26)25-13-10-18-14-19(8-9-20(18)25)22(11-12-23-16-22)15-17-6-4-3-5-7-17/h3-15,17,19H,16,18,20-22H2,1-2H3;3-10,13-14,23H,11-12,15-16H2,1-2H3.
What are the key properties of 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide?
5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide has a molecular weight of 785.05 g/mol, XLogP of 9.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide;5-(1,3-dibenzylpyrrolidin-3-yl)-N,N-dimethylindole-1-carboxamide is sourced from PubChem (CID 158360738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).