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

C62H90Cl2N7O11P3 — CID 157131456

IUPAC1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
SMILESCC#CC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.CC#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C23H23N3O2.C19H21N3O.C9H21O6P3.C6H15N.C4H4O2.CH4.2ClH/c1-2-5-22(28)26-16-19-7-4-3-6-17(19)8-10-20(27)11-9-18-12-14-24-23-21(18)13-15-25-23;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;1-4-7(5-2)6-3;1-2-3-4(5)6;;;/h3-4,6-7,12-15H,8-11,16H2,1H3,(H,24,25)(H,26,28);1-4,9-12H,5-8,13,20H2,(H,21,22);4-9H2,1-3H3;4-6H2,1-3H3;1H3,(H,5,6);1H4;2*1H/i;;;;;1D;;
InChIKeyMNDAPLFKRSODCA-RLGPSGOWSA-N
MW1274.27 g/mol
LogP14.27
Rot. Bonds24

About 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;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;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (PubChem CID 157131456) has the molecular formula C62H90Cl2N7O11P3 and a molecular weight of 1274.27 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
PubChem CID157131456
Molecular FormulaC62H90Cl2N7O11P3
Molecular Weight1274.27 g/mol
Exact Mass1272.54
IUPAC Name1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
SMILESCC#CC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.CC#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C23H23N3O2.C19H21N3O.C9H21O6P3.C6H15N.C4H4O2.CH4.2ClH/c1-2-5-22(28)26-16-19-7-4-3-6-17(19)8-10-20(27)11-9-18-12-14-24-23-21(18)13-15-25-23;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;1-4-7(5-2)6-3;1-2-3-4(5)6;;;/h3-4,6-7,12-15H,8-11,16H2,1H3,(H,24,25)(H,26,28);1-4,9-12H,5-8,13,20H2,(H,21,22);4-9H2,1-3H3;4-6H2,1-3H3;1H3,(H,5,6);1H4;2*1H/i;;;;;1D;;
InChIKeyMNDAPLFKRSODCA-RLGPSGOWSA-N
XLogP14.27
TPSA266.06 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.27
LogP ≤ 514.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

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-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157052335
benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;N,N-diethylethanamine;4-(phenylmethoxycarbonylamino)butanoic acid;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157201345
1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157299860
1-(azetidin-3-yl)-4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]butan-2-one;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157357855
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157454475
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157473380
N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]methanamine;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 158162143
1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 158233632
1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride
CID 158418424
1-(azetidin-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 158537271
deuteriomethane;N,N-diethylethanamine;6-(methylamino)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexan-3-one;N-methyl-N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 159056719
tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride
CID 159057183

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;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;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;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (CID 157131456) is 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;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;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;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;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is CC#CC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.CC#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.[2H]C.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
The InChIKey is MNDAPLFKRSODCA-RLGPSGOWSA-N. The full InChI is InChI=1S/C23H23N3O2.C19H21N3O.C9H21O6P3.C6H15N.C4H4O2.CH4.2ClH/c1-2-5-22(28)26-16-19-7-4-3-6-17(19)8-10-20(27)11-9-18-12-14-24-23-21(18)13-15-25-23;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;1-4-7(5-2)6-3;1-2-3-4(5)6;;;/h3-4,6-7,12-15H,8-11,16H2,1H3,(H,24,25)(H,26,28);1-4,9-12H,5-8,13,20H2,(H,21,22);4-9H2,1-3H3;4-6H2,1-3H3;1H3,(H,5,6);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;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;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;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride has a molecular weight of 1274.27 g/mol, XLogP of 14.27, 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;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is sourced from PubChem (CID 157131456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).