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

C70H88N7O11P3 — CID 162126540

IUPAC1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;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
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.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.CH4/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;1H4/i;;;;;1D
InChIKeyZICLAVZRYDDYCE-WTMQMJMGSA-N
MW1297.44 g/mol
LogP15.93
Rot. Bonds22

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

1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;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 (PubChem CID 162126540) has the molecular formula C70H88N7O11P3 and a molecular weight of 1297.44 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;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.

Molecular Properties

Compound Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;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
PubChem CID162126540
Molecular FormulaC70H88N7O11P3
Molecular Weight1297.44 g/mol
Exact Mass1296.58
IUPAC Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;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
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.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.CH4/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;1H4/i;;;;;1D
InChIKeyZICLAVZRYDDYCE-WTMQMJMGSA-N
XLogP15.93
TPSA266.06 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.44
LogP ≤ 515.93
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;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 with MolForge

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Related Compounds

[1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride
CID 160657598
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
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-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157131456
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-(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

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;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?
The IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;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 (CID 162126540) is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;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.
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;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?
The canonical SMILES for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;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 is CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.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;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?
The InChIKey is ZICLAVZRYDDYCE-WTMQMJMGSA-N. The full InChI is InChI=1S/C27H23N3O2.C18H19N3O.C9H21O6P3.C9H6O2.C6H15N.CH4/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;1H4/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;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?
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;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 has a molecular weight of 1297.44 g/mol, XLogP of 15.93, 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;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 is sourced from PubChem (CID 162126540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).