2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

C56H63Br2N5O2 — CID 158676831

IUPAC2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESBrc1ccc(C2CCCN2)cc1.COC(=O)/C=C/c1ccc(C2CCCN2CCc2c(C)[nH]c3ccccc23)cc1.Cc1[nH]c2ccccc2c1CCN1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C25H28N2O2.C21H23BrN2.C10H12BrN/c1-18-21(22-6-3-4-7-23(22)26-18)15-17-27-16-5-8-24(27)20-12-9-19(10-13-20)11-14-25(28)29-2;1-15-18(19-5-2-3-6-20(19)23-15)12-14-24-13-4-7-21(24)16-8-10-17(22)11-9-16;11-9-5-3-8(4-6-9)10-2-1-7-12-10/h3-4,6-7,9-14,24,26H,5,8,15-17H2,1-2H3;2-3,5-6,8-11,21,23H,4,7,12-14H2,1H3;3-6,10,12H,1-2,7H2/b14-11+;;
InChIKeyIEPYBQOWEBHJQD-IVKCLRODSA-N
MW997.96 g/mol
LogP13.53
Rot. Bonds11

About 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 158676831) has the molecular formula C56H63Br2N5O2 and a molecular weight of 997.96 g/mol. Its IUPAC name is 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID158676831
Molecular FormulaC56H63Br2N5O2
Molecular Weight997.96 g/mol
Exact Mass995.33
IUPAC Name2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESBrc1ccc(C2CCCN2)cc1.COC(=O)/C=C/c1ccc(C2CCCN2CCc2c(C)[nH]c3ccccc23)cc1.Cc1[nH]c2ccccc2c1CCN1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C25H28N2O2.C21H23BrN2.C10H12BrN/c1-18-21(22-6-3-4-7-23(22)26-18)15-17-27-16-5-8-24(27)20-12-9-19(10-13-20)11-14-25(28)29-2;1-15-18(19-5-2-3-6-20(19)23-15)12-14-24-13-4-7-21(24)16-8-10-17(22)11-9-16;11-9-5-3-8(4-6-9)10-2-1-7-12-10/h3-4,6-7,9-14,24,26H,5,8,15-17H2,1-2H3;2-3,5-6,8-11,21,23H,4,7,12-14H2,1H3;3-6,10,12H,1-2,7H2/b14-11+;;
InChIKeyIEPYBQOWEBHJQD-IVKCLRODSA-N
XLogP13.53
TPSA76.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.96
LogP ≤ 513.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 123945200
1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 157460935
1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;(E)-N-hydroxy-3-[4-[1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1S)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 160303361
1-bromo-4-cyclopentylbenzene;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 161753807
Dimethyl-(2-prop-2-enoyloxyethyl)-[[4-[7,8,17,18-tetrabromo-10,15,20-tris[4-[[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
CID 168144624
(3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 136671055

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 158676831) is 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is Brc1ccc(C2CCCN2)cc1.COC(=O)/C=C/c1ccc(C2CCCN2CCc2c(C)[nH]c3ccccc23)cc1.Cc1[nH]c2ccccc2c1CCN1CCCC1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is IEPYBQOWEBHJQD-IVKCLRODSA-N. The full InChI is InChI=1S/C25H28N2O2.C21H23BrN2.C10H12BrN/c1-18-21(22-6-3-4-7-23(22)26-18)15-17-27-16-5-8-24(27)20-12-9-19(10-13-20)11-14-25(28)29-2;1-15-18(19-5-2-3-6-20(19)23-15)12-14-24-13-4-7-21(24)16-8-10-17(22)11-9-16;11-9-5-3-8(4-6-9)10-2-1-7-12-10/h3-4,6-7,9-14,24,26H,5,8,15-17H2,1-2H3;2-3,5-6,8-11,21,23H,4,7,12-14H2,1H3;3-6,10,12H,1-2,7H2/b14-11+;;.
What are the key properties of 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 997.96 g/mol, XLogP of 13.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 158676831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).