1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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

C71H94Cl2N7O11P3 — CID 160841990

IUPAC1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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
SMILESC.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.O=C(CCc1cccc(NC(=O)C#Cc2ccccc2)c1)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.[2H]C
InChIInChI=1S/C27H23N3O2.C18H19N3O.C9H21O6P3.C9H6O2.C6H15N.2CH4.2ClH/c31-24(13-11-22-15-17-28-27-25(22)16-18-29-27)12-9-21-7-4-8-23(19-21)30-26(32)14-10-20-5-2-1-3-6-20;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;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;;;;/h1-8,15-19H,9,11-13H2,(H,28,29)(H,30,32);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3;2*1H4;2*1H/i;;;;;1D;;;
InChIKeyZCPCDFNJVLKNOP-MQTHTPQTSA-N
MW1386.41 g/mol
LogP17.41
Rot. Bonds22

About 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 160841990) has the molecular formula C71H94Cl2N7O11P3 and a molecular weight of 1386.41 g/mol. Its IUPAC name is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 CID160841990
Molecular FormulaC71H94Cl2N7O11P3
Molecular Weight1386.41 g/mol
Exact Mass1384.57
IUPAC Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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
SMILESC.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.O=C(CCc1cccc(NC(=O)C#Cc2ccccc2)c1)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.[2H]C
InChIInChI=1S/C27H23N3O2.C18H19N3O.C9H21O6P3.C9H6O2.C6H15N.2CH4.2ClH/c31-24(13-11-22-15-17-28-27-25(22)16-18-29-27)12-9-21-7-4-8-23(19-21)30-26(32)14-10-20-5-2-1-3-6-20;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;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;;;;/h1-8,15-19H,9,11-13H2,(H,28,29)(H,30,32);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3;2*1H4;2*1H/i;;;;;1D;;;
InChIKeyZCPCDFNJVLKNOP-MQTHTPQTSA-N
XLogP17.41
TPSA266.06 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.41
LogP ≤ 517.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 160841990) is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 C.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.O=C(CCc1cccc(NC(=O)C#Cc2ccccc2)c1)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.[2H]C.
What is the InChIKey of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 ZCPCDFNJVLKNOP-MQTHTPQTSA-N. The full InChI is InChI=1S/C27H23N3O2.C18H19N3O.C9H21O6P3.C9H6O2.C6H15N.2CH4.2ClH/c31-24(13-11-22-15-17-28-27-25(22)16-18-29-27)12-9-21-7-4-8-23(19-21)30-26(32)14-10-20-5-2-1-3-6-20;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;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;;;;/h1-8,15-19H,9,11-13H2,(H,28,29)(H,30,32);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3;2*1H4;2*1H/i;;;;;1D;;;.
What are the key properties of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 1386.41 g/mol, XLogP of 17.41, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 160841990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).