1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride

C72H94Cl2N7O11P3 — CID 157052335

About 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride

1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (PubChem CID 157052335) has the molecular formula C72H94Cl2N7O11P3 and a molecular weight of 1398.42 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
• PubChem CID: 157052335
• Molecular Formula: C72H94Cl2N7O11P3
• Molecular Weight: 1398.42 g/mol
• Exact Mass: 1396.57
• IUPAC Name: 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
• SMILES: CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.O=C(CCc1ccccc1CNC(=O)C#Cc1ccccc1)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.[2H]C
• InChI: InChI=1S/C28H25N3O2.C19H21N3O.C9H21O6P3.C9H6O2.C6H15N.CH4.2ClH/c32-25(14-12-23-16-18-29-28-26(23)17-19-30-28)13-11-22-8-4-5-9-24(22)20-31-27(33)15-10-21-6-2-1-3-7-21;20-13-16-4-2-1-3-14(16)5-7-17(23)8-6-15-9-11-21-19-18(15)10-12-22-19;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3;;;/h1-9,16-19H,11-14,20H2,(H,29,30)(H,31,33);1-4,9-12H,5-8,13,20H2,(H,21,22);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3;1H4;2*1H/i;;;;;1D
• InChIKey: QWHLBNYCFLBYRG-RLGPSGOWSA-N
• XLogP: 16.33
• TPSA: 266.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.42
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?

The IUPAC name of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (CID 157052335) is 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.

What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?

The canonical SMILES for 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.O=C(CCc1ccccc1CNC(=O)C#Cc1ccccc1)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.[2H]C.

What is the InChIKey of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?

The InChIKey is QWHLBNYCFLBYRG-RLGPSGOWSA-N. The full InChI is InChI=1S/C28H25N3O2.C19H21N3O.C9H21O6P3.C9H6O2.C6H15N.CH4.2ClH/c32-25(14-12-23-16-18-29-28-26(23)17-19-30-28)13-11-22-8-4-5-9-24(22)20-31-27(33)15-10-21-6-2-1-3-7-21;20-13-16-4-2-1-3-14(16)5-7-17(23)8-6-15-9-11-21-19-18(15)10-12-22-19;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3;;;/h1-9,16-19H,11-14,20H2,(H,29,30)(H,31,33);1-4,9-12H,5-8,13,20H2,(H,21,22);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3;1H4;2*1H/i;;;;;1D;;.

What are the key properties of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?

1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride has a molecular weight of 1398.42 g/mol, XLogP of 16.33, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is sourced from PubChem (CID 157052335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).