3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde

C80H74BrCl3N6O14 — CID 160558135

About 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde

3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde (PubChem CID 160558135) has the molecular formula C80H74BrCl3N6O14 and a molecular weight of 1529.76 g/mol. Its IUPAC name is 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde.

Molecular Properties

• Compound Name: 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde
• PubChem CID: 160558135
• Molecular Formula: C80H74BrCl3N6O14
• Molecular Weight: 1529.76 g/mol
• Exact Mass: 1526.35
• IUPAC Name: 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde
• SMILES: C#CCBr.C#CCOc1ccc(C2N[C@@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.C#CCOc1ccc(C=O)cc1.C#CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.O=C(Cl)CCl.O=Cc1ccc(O)cc1
• InChI: InChI=1S/C24H21ClN2O4.C22H20N2O3.C12H14N2O2.C10H8O2.C7H6O2.C3H3Br.C2H2Cl2O/c1-3-12-31-16-10-8-15(9-11-16)23-22-18(17-6-4-5-7-19(17)26-22)13-20(24(29)30-2)27(23)21(28)14-25;1-3-12-27-15-10-8-14(9-11-15)20-21-17(13-19(24-20)22(25)26-2)16-6-4-5-7-18(16)23-21;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-2-7-12-10-5-3-9(8-11)4-6-10;8-5-6-1-3-7(9)4-2-6;1-2-3-4;3-1-2(4)5/h1,4-11,20,23,26H,12-14H2,2H3;1,4-11,19-20,23-24H,12-13H2,2H3;2-5,7,10,14H,6,13H2,1H3;1,3-6,8H,7H2;1-5,9H;1H,3H2;1H2/t20-,23+;19-,20?;10-;;;;/m111..../s1
• InChIKey: QYYNPASBMDNDFB-ZERWFVIESA-N
• XLogP: 12.32
• TPSA: 283.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1529.76
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde?

The IUPAC name of 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde (CID 160558135) is 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde.

What is the SMILES notation for 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde?

The canonical SMILES for 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde is C#CCBr.C#CCOc1ccc(C2N[C@@H](C(=O)OC)Cc3c2[nH]c2ccccc32)cc1.C#CCOc1ccc(C=O)cc1.C#CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.O=C(Cl)CCl.O=Cc1ccc(O)cc1.

What is the InChIKey of 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde?

The InChIKey is QYYNPASBMDNDFB-ZERWFVIESA-N. The full InChI is InChI=1S/C24H21ClN2O4.C22H20N2O3.C12H14N2O2.C10H8O2.C7H6O2.C3H3Br.C2H2Cl2O/c1-3-12-31-16-10-8-15(9-11-16)23-22-18(17-6-4-5-7-19(17)26-22)13-20(24(29)30-2)27(23)21(28)14-25;1-3-12-27-15-10-8-14(9-11-15)20-21-17(13-19(24-20)22(25)26-2)16-6-4-5-7-18(16)23-21;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-2-7-12-10-5-3-9(8-11)4-6-10;8-5-6-1-3-7(9)4-2-6;1-2-3-4;3-1-2(4)5/h1,4-11,20,23,26H,12-14H2,2H3;1,4-11,19-20,23-24H,12-13H2,2H3;2-5,7,10,14H,6,13H2,1H3;1,3-6,8H,7H2;1-5,9H;1H,3H2;1H2/t20-,23+;19-,20?;10-;;;;/m111..../s1.

What are the key properties of 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde?

3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde has a molecular weight of 1529.76 g/mol, XLogP of 12.32, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoprop-1-yne;2-chloroacetyl chloride;4-hydroxybenzaldehyde;methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-prop-2-ynoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-(4-prop-2-ynoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;4-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 160558135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).