5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate

C35H34Br3N3O6 — CID 161229367

IUPAC5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate
SMILESBrc1ccc2[nH]ccc2c1.C=CC(=O)OC.COC(=O)CCc1c[nH]c2ccc(Br)cc12.O=C(O)CCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H12BrNO2.C11H10BrNO2.C8H6BrN.C4H6O2/c1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;9-7-1-2-8-6(5-7)3-4-10-8;1-3-4(5)6-2/h3-4,6-7,14H,2,5H2,1H3;2-3,5-6,13H,1,4H2,(H,14,15);1-5,10H;3H,1H2,2H3
InChIKeyUYNXBJDMGUVJNW-UHFFFAOYSA-N
MW832.38 g/mol
LogP9.26
Rot. Bonds7

About 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate

5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate (PubChem CID 161229367) has the molecular formula C35H34Br3N3O6 and a molecular weight of 832.38 g/mol. Its IUPAC name is 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate.

Molecular Properties

Compound Name5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate
PubChem CID161229367
Molecular FormulaC35H34Br3N3O6
Molecular Weight832.38 g/mol
Exact Mass829.00
IUPAC Name5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate
SMILESBrc1ccc2[nH]ccc2c1.C=CC(=O)OC.COC(=O)CCc1c[nH]c2ccc(Br)cc12.O=C(O)CCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H12BrNO2.C11H10BrNO2.C8H6BrN.C4H6O2/c1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;9-7-1-2-8-6(5-7)3-4-10-8;1-3-4(5)6-2/h3-4,6-7,14H,2,5H2,1H3;2-3,5-6,13H,1,4H2,(H,14,15);1-5,10H;3H,1H2,2H3
InChIKeyUYNXBJDMGUVJNW-UHFFFAOYSA-N
XLogP9.26
TPSA137.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.38
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate with MolForge

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Related Compounds

5-Bromo-DL-tryptophan
CID 96735
5-Bromo-L-tryptophan
CID 644329
DL-Tryptophan, N-((5-bromo-1H-indol-3-yl)oxocetyl)-
CID 24847441
3-(5-Bromo-1H-indol-3-yl)propanoic acid
CID 18450038
H-Trp(5-Br)-Trp(5-Br)-OH
CID 44336751
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-bromo-1H-indol-3-yl)propanoic acid
CID 44336764
(2S)-2-[[(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 44336765
methyl (2S)-2-[2,2-bis(7-bromo-1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoate
CID 177659018
5-Bromo-D-tryptophan
CID 688350
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;6-bromo-1-(trifluoromethyl)-9H-pyrido[3,4-b]indole
CID 160257479
2,3-bis(5-bromo-1H-indol-3-yl)propanoic acid
CID 49775931
3-[2-(5-bromo-1H-indol-3-yl)ethyl]-1H-indole-5-carboxylic acid
CID 15949128

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate?
The IUPAC name of 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate (CID 161229367) is 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate.
What is the SMILES notation for 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate?
The canonical SMILES for 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate is Brc1ccc2[nH]ccc2c1.C=CC(=O)OC.COC(=O)CCc1c[nH]c2ccc(Br)cc12.O=C(O)CCc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate?
The InChIKey is UYNXBJDMGUVJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2.C11H10BrNO2.C8H6BrN.C4H6O2/c1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11;12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15;9-7-1-2-8-6(5-7)3-4-10-8;1-3-4(5)6-2/h3-4,6-7,14H,2,5H2,1H3;2-3,5-6,13H,1,4H2,(H,14,15);1-5,10H;3H,1H2,2H3.
What are the key properties of 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate?
5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate has a molecular weight of 832.38 g/mol, XLogP of 9.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl prop-2-enoate is sourced from PubChem (CID 161229367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).