4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine

C22H29Br2N5O — CID 159653980

IUPAC4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine
SMILESCC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1.CCN.Nc1ccc(Br)cc1N
InChIInChI=1S/C14H15BrN2O.C6H7BrN2.C2H7N/c1-9(18)17-6-2-3-14(17)13-8-10-7-11(15)4-5-12(10)16-13;7-4-1-2-5(8)6(9)3-4;1-2-3/h4-5,7,14H,2-3,6,8H2,1H3;1-3H,8-9H2;2-3H2,1H3/t14-;;/m0../s1
InChIKeyMRYBOQUKISMKNN-UTLKBRERSA-N
MW539.32 g/mol
LogP4.67
Rot. Bonds1

About 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine

4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine (PubChem CID 159653980) has the molecular formula C22H29Br2N5O and a molecular weight of 539.32 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine.

Molecular Properties

Compound Name4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine
PubChem CID159653980
Molecular FormulaC22H29Br2N5O
Molecular Weight539.32 g/mol
Exact Mass537.07
IUPAC Name4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine
SMILESCC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1.CCN.Nc1ccc(Br)cc1N
InChIInChI=1S/C14H15BrN2O.C6H7BrN2.C2H7N/c1-9(18)17-6-2-3-14(17)13-8-10-7-11(15)4-5-12(10)16-13;7-4-1-2-5(8)6(9)3-4;1-2-3/h4-5,7,14H,2-3,6,8H2,1H3;1-3H,8-9H2;2-3H2,1H3/t14-;;/m0../s1
InChIKeyMRYBOQUKISMKNN-UTLKBRERSA-N
XLogP4.67
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.32
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
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2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone
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methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158051157
(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
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1-[(2S)-2-[5-[2-(4-aminophenyl)ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
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4-bromobenzene-1,2-diamine;5-bromo-2-[(2S)-1-bromopyrrolidin-2-yl]-3H-indole;tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;ethanol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159718460
(2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one
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1-[2-(5-fluoro-3H-indol-2-yl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-2-one
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3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 89497579
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
1-[(2S)-2-quinolin-3-ylpyrrolidin-1-yl]ethanone
CID 124500175

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine?
The IUPAC name of 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine (CID 159653980) is 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine.
What is the SMILES notation for 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine?
The canonical SMILES for 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine is CC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1.CCN.Nc1ccc(Br)cc1N.
What is the InChIKey of 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine?
The InChIKey is MRYBOQUKISMKNN-UTLKBRERSA-N. The full InChI is InChI=1S/C14H15BrN2O.C6H7BrN2.C2H7N/c1-9(18)17-6-2-3-14(17)13-8-10-7-11(15)4-5-12(10)16-13;7-4-1-2-5(8)6(9)3-4;1-2-3/h4-5,7,14H,2-3,6,8H2,1H3;1-3H,8-9H2;2-3H2,1H3/t14-;;/m0../s1.
What are the key properties of 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine?
4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine has a molecular weight of 539.32 g/mol, XLogP of 4.67, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine is sourced from PubChem (CID 159653980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).