6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole

C39H42N4O — CID 143864210

IUPAC6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole
SMILESCOc1cccc(C[C@]2(c3ccc4[nH]ccc4c3)CCNC2)c1.c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIInChI=1S/C20H22N2O.C19H20N2/c1-23-18-4-2-3-15(11-18)13-20(8-10-21-14-20)17-5-6-19-16(12-17)7-9-22-19;1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-7-6-16-8-10-21-18(16)12-17/h2-7,9,11-12,21-22H,8,10,13-14H2,1H3;1-8,10,12,20-21H,9,11,13-14H2/t20-;/m1./s1
InChIKeyWFUHBWYTCQWKKE-VEIFNGETSA-N
MW582.79 g/mol
LogP7.29
Rot. Bonds7

About 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole

6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole (PubChem CID 143864210) has the molecular formula C39H42N4O and a molecular weight of 582.79 g/mol. Its IUPAC name is 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole.

Molecular Properties

Compound Name6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole
PubChem CID143864210
Molecular FormulaC39H42N4O
Molecular Weight582.79 g/mol
Exact Mass582.34
IUPAC Name6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole
SMILESCOc1cccc(C[C@]2(c3ccc4[nH]ccc4c3)CCNC2)c1.c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIInChI=1S/C20H22N2O.C19H20N2/c1-23-18-4-2-3-15(11-18)13-20(8-10-21-14-20)17-5-6-19-16(12-17)7-9-22-19;1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-7-6-16-8-10-21-18(16)12-17/h2-7,9,11-12,21-22H,8,10,13-14H2,1H3;1-8,10,12,20-21H,9,11,13-14H2/t20-;/m1./s1
InChIKeyWFUHBWYTCQWKKE-VEIFNGETSA-N
XLogP7.29
TPSA64.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
2-(5-{3-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 10647387
2-(5-((4-((3-(2-aminoethyl)-1H-indol-5-yloxy)methyl)phenyl)methoxy)-1H-indol-3-yl)ethanamine
CID 11797998
1H-Indole, 3,3'-methylenebis[5-methoxy-
CID 9944370
3-(1H-indol-2-ylmethyl)-5-methoxy-1H-indole
CID 12989853
5-(3-(3-methoxybenzyl)pyrrolidin-3-yl)-1H-indole
CID 44230734
2-(1h-Indol-3-yl)-n-(3-methoxybenzyl)ethanamine
CID 1988040
2-(3,5-dimethoxyphenyl)-5-(1H-indol-5-yl)-3-(4-methoxyphenyl)-1-methylindole
CID 44142448
2-(3,5-dimethoxyphenyl)-5-(1H-indol-4-yl)-3-(4-methoxyphenyl)-1-methylindole
CID 44142449
2-(3,5-dimethoxyphenyl)-5-(1H-indol-5-yl)-3-(3-methoxyphenyl)-1-methylindole
CID 44142453
2-(3,5-dimethoxyphenyl)-5-(1H-indol-4-yl)-3-(3-methoxyphenyl)-1-methylindole
CID 44142454
2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-5-(1H-indol-6-yl)-1-methylindole
CID 44142627

Frequently Asked Questions

What is the IUPAC name of 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole?
The IUPAC name of 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole (CID 143864210) is 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole.
What is the SMILES notation for 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole?
The canonical SMILES for 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole is COc1cccc(C[C@]2(c3ccc4[nH]ccc4c3)CCNC2)c1.c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1.
What is the InChIKey of 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole?
The InChIKey is WFUHBWYTCQWKKE-VEIFNGETSA-N. The full InChI is InChI=1S/C20H22N2O.C19H20N2/c1-23-18-4-2-3-15(11-18)13-20(8-10-21-14-20)17-5-6-19-16(12-17)7-9-22-19;1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-7-6-16-8-10-21-18(16)12-17/h2-7,9,11-12,21-22H,8,10,13-14H2,1H3;1-8,10,12,20-21H,9,11,13-14H2/t20-;/m1./s1.
What are the key properties of 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole?
6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole has a molecular weight of 582.79 g/mol, XLogP of 7.29, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzylpyrrolidin-3-yl)-1H-indole;5-[(3R)-3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole is sourced from PubChem (CID 143864210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).