2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal

C124H155BBr5N11O14 — CID 159932948

About 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal

2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal (PubChem CID 159932948) has the molecular formula C124H155BBr5N11O14 and a molecular weight of 2434.00 g/mol. Its IUPAC name is 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal.

Molecular Properties

• Compound Name: 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal
• PubChem CID: 159932948
• Molecular Formula: C124H155BBr5N11O14
• Molecular Weight: 2434.00 g/mol
• Exact Mass: 2427.78
• IUPAC Name: 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal
• SMILES: CC(C)Br.CC1(C)OB(c2ccc(N3CCCCC3)nc2)OC1(C)C.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)cc3c2c(C)cn3C(C)C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(Br)cc3c2c(C)cn3C(C)C)C(=O)C1.CC1=CC(C)=C(CN)C(=O)C1.CCC=O.COC(=O)c1cc(Br)cc2[nH]cc(C)c12.COC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C.Cc1cn(C(C)C)c2cc(Br)cc(C(=O)O)c12
• InChI: InChI=1S/C32H38N4O2.C23H26BrNO2.C16H25BN2O2.C14H16BrNO2.C13H14BrNO2.C11H10BrNO2.C9H13NO.C3H7Br.C3H6O/c1-20(2)36-19-23(5)32-27(29(37)8-7-26-22(4)14-21(3)15-30(26)38)16-25(17-28(32)36)24-6-9-31(34-18-24)35-12-10-33-11-13-35;1-13(2)25-12-16(5)23-19(10-17(24)11-20(23)25)21(26)7-6-18-15(4)8-14(3)9-22(18)27;1-15(2)16(3,4)21-17(20-15)13-8-9-14(18-12-13)19-10-6-5-7-11-19;1-8(2)16-7-9(3)13-11(14(17)18-4)5-10(15)6-12(13)16;1-7(2)15-6-8(3)12-10(13(16)17)4-9(14)5-11(12)15;1-6-5-13-9-4-7(12)3-8(10(6)9)11(14)15-2;1-6-3-7(2)8(5-10)9(11)4-6;1-3(2)4;1-2-3-4/h6,9,14,16-20,33H,7-8,10-13,15H2,1-5H3;8,10-13H,6-7,9H2,1-5H3;8-9,12H,5-7,10-11H2,1-4H3;5-8H,1-4H3;4-7H,1-3H3,(H,16,17);3-5,13H,1-2H3;3H,4-5,10H2,1-2H3;3H,1-2H3;3H,2H2,1H3
• InChIKey: NZWLESITRBUXQR-UHFFFAOYSA-N
• XLogP: 29.73
• TPSA: 316.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2434.00
LogP ≤ 5	29.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal?

The IUPAC name of 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal (CID 159932948) is 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal.

What is the SMILES notation for 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal?

The canonical SMILES for 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal is CC(C)Br.CC1(C)OB(c2ccc(N3CCCCC3)nc2)OC1(C)C.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)cc3c2c(C)cn3C(C)C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(Br)cc3c2c(C)cn3C(C)C)C(=O)C1.CC1=CC(C)=C(CN)C(=O)C1.CCC=O.COC(=O)c1cc(Br)cc2[nH]cc(C)c12.COC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C.Cc1cn(C(C)C)c2cc(Br)cc(C(=O)O)c12.

What is the InChIKey of 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal?

The InChIKey is NZWLESITRBUXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2.C23H26BrNO2.C16H25BN2O2.C14H16BrNO2.C13H14BrNO2.C11H10BrNO2.C9H13NO.C3H7Br.C3H6O/c1-20(2)36-19-23(5)32-27(29(37)8-7-26-22(4)14-21(3)15-30(26)38)16-25(17-28(32)36)24-6-9-31(34-18-24)35-12-10-33-11-13-35;1-13(2)25-12-16(5)23-19(10-17(24)11-20(23)25)21(26)7-6-18-15(4)8-14(3)9-22(18)27;1-15(2)16(3,4)21-17(20-15)13-8-9-14(18-12-13)19-10-6-5-7-11-19;1-8(2)16-7-9(3)13-11(14(17)18-4)5-10(15)6-12(13)16;1-7(2)15-6-8(3)12-10(13(16)17)4-9(14)5-11(12)15;1-6-5-13-9-4-7(12)3-8(10(6)9)11(14)15-2;1-6-3-7(2)8(5-10)9(11)4-6;1-3(2)4;1-2-3-4/h6,9,14,16-20,33H,7-8,10-13,15H2,1-5H3;8,10-13H,6-7,9H2,1-5H3;8-9,12H,5-7,10-11H2,1-4H3;5-8H,1-4H3;4-7H,1-3H3,(H,16,17);3-5,13H,1-2H3;3H,4-5,10H2,1-2H3;3H,1-2H3;3H,2H2,1H3.

What are the key properties of 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal?

2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal has a molecular weight of 2434.00 g/mol, XLogP of 29.73, 21 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal is sourced from PubChem (CID 159932948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).