5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole

C41H46N4O — CID 143864165

IUPAC5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole
SMILESCOc1cccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)c1.c1ccc(CCC2(Cc3ccc4[nH]ccc4c3)CCNC2)cc1
InChIInChI=1S/C21H24N2.C20H22N2O/c1-2-4-17(5-3-1)8-10-21(11-13-22-16-21)15-18-6-7-20-19(14-18)9-12-23-20;1-23-18-4-2-3-15(11-18)13-20(8-10-21-14-20)17-5-6-19-16(12-17)7-9-22-19/h1-7,9,12,14,22-23H,8,10-11,13,15-16H2;2-7,9,11-12,21-22H,8,10,13-14H2,1H3
InChIKeyPPVACVXEGKJDAP-UHFFFAOYSA-N
MW610.85 g/mol
LogP7.97
Rot. Bonds9

About 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole

5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole (PubChem CID 143864165) has the molecular formula C41H46N4O and a molecular weight of 610.85 g/mol. Its IUPAC name is 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole
PubChem CID143864165
Molecular FormulaC41H46N4O
Molecular Weight610.85 g/mol
Exact Mass610.37
IUPAC Name5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole
SMILESCOc1cccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)c1.c1ccc(CCC2(Cc3ccc4[nH]ccc4c3)CCNC2)cc1
InChIInChI=1S/C21H24N2.C20H22N2O/c1-2-4-17(5-3-1)8-10-21(11-13-22-16-21)15-18-6-7-20-19(14-18)9-12-23-20;1-23-18-4-2-3-15(11-18)13-20(8-10-21-14-20)17-5-6-19-16(12-17)7-9-22-19/h1-7,9,12,14,22-23H,8,10-11,13,15-16H2;2-7,9,11-12,21-22H,8,10,13-14H2,1H3
InChIKeyPPVACVXEGKJDAP-UHFFFAOYSA-N
XLogP7.97
TPSA64.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-{3-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 10647387
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethoxy}-1H-indol-3-yl)-ethylamine
CID 10809674
2-(5-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexyloxy}-1H-indol-3-yl)-ethylamine
CID 10836606
2-(5-((4-((3-(2-aminoethyl)-1H-indol-5-yloxy)methyl)phenyl)methoxy)-1H-indol-3-yl)ethanamine
CID 11797998
N-Benzyl-5-methoxytryptamine
CID 134909
1H-Indole, 3,3'-methylenebis[5-methoxy-
CID 9944370
2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethan-1-amine
CID 3124849
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-5-methoxy-1h-indole
CID 9818448
5-Methoxy-3-[cis-4-[4-(1H-indol-4-yl)-1-piperazinyl]cyclohexyl]-1H-indole
CID 9910468
5-methoxy-3-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)-1H-indole
CID 10408477
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 11797999
3-(1H-indol-2-ylmethyl)-5-methoxy-1H-indole
CID 12989853

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole?
The IUPAC name of 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole (CID 143864165) is 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole.
What is the SMILES notation for 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole?
The canonical SMILES for 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole is COc1cccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)c1.c1ccc(CCC2(Cc3ccc4[nH]ccc4c3)CCNC2)cc1.
What is the InChIKey of 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole?
The InChIKey is PPVACVXEGKJDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2.C20H22N2O/c1-2-4-17(5-3-1)8-10-21(11-13-22-16-21)15-18-6-7-20-19(14-18)9-12-23-20;1-23-18-4-2-3-15(11-18)13-20(8-10-21-14-20)17-5-6-19-16(12-17)7-9-22-19/h1-7,9,12,14,22-23H,8,10-11,13,15-16H2;2-7,9,11-12,21-22H,8,10,13-14H2,1H3.
What are the key properties of 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole?
5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole has a molecular weight of 610.85 g/mol, XLogP of 7.97, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole is sourced from PubChem (CID 143864165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).