tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

C60H84N10O9 — CID 160633728

IUPACtert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
SMILESCC(C)(C)OC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)NCc1ccccc1CNC(=O)Oc1ccc([N+](=O)[O-])cc1.CCN(CC)CC.NCc1ccnc2[nH]ccc12.[2H]C.[2H]C
InChIInChI=1S/C24H29N3O3.C20H23N3O6.C8H9N3.C6H15N.2CH4/c1-24(2,3)30-23(29)27-16-19-7-5-4-6-17(19)8-10-20(28)11-9-18-12-14-25-22-21(18)13-15-26-22;1-20(2,3)29-19(25)22-13-15-7-5-4-6-14(15)12-21-18(24)28-17-10-8-16(9-11-17)23(26)27;9-5-6-1-3-10-8-7(6)2-4-11-8;1-4-7(5-2)6-3;;/h4-7,12-15H,8-11,16H2,1-3H3,(H,25,26)(H,27,29);4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25);1-4H,5,9H2,(H,10,11);4-6H2,1-3H3;2*1H4/i;;;;2*1D
InChIKeyRIGJAMDWEVFNCG-SOOODHPQSA-N
MW1091.41 g/mol
LogP12.27
Rot. Bonds18

About tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine (PubChem CID 160633728) has the molecular formula C60H84N10O9 and a molecular weight of 1091.41 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
PubChem CID160633728
Molecular FormulaC60H84N10O9
Molecular Weight1091.41 g/mol
Exact Mass1090.65
IUPAC Nametert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
SMILESCC(C)(C)OC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)NCc1ccccc1CNC(=O)Oc1ccc([N+](=O)[O-])cc1.CCN(CC)CC.NCc1ccnc2[nH]ccc12.[2H]C.[2H]C
InChIInChI=1S/C24H29N3O3.C20H23N3O6.C8H9N3.C6H15N.2CH4/c1-24(2,3)30-23(29)27-16-19-7-5-4-6-17(19)8-10-20(28)11-9-18-12-14-25-22-21(18)13-15-26-22;1-20(2,3)29-19(25)22-13-15-7-5-4-6-14(15)12-21-18(24)28-17-10-8-16(9-11-17)23(26)27;9-5-6-1-3-10-8-7(6)2-4-11-8;1-4-7(5-2)6-3;;/h4-7,12-15H,8-11,16H2,1-3H3,(H,25,26)(H,27,29);4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25);1-4H,5,9H2,(H,10,11);4-6H2,1-3H3;2*1H4/i;;;;2*1D
InChIKeyRIGJAMDWEVFNCG-SOOODHPQSA-N
XLogP12.27
TPSA261.82 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.41
LogP ≤ 512.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?
The IUPAC name of tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine (CID 160633728) is tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine.
What is the SMILES notation for tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?
The canonical SMILES for tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine is CC(C)(C)OC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)NCc1ccccc1CNC(=O)Oc1ccc([N+](=O)[O-])cc1.CCN(CC)CC.NCc1ccnc2[nH]ccc12.[2H]C.[2H]C.
What is the InChIKey of tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?
The InChIKey is RIGJAMDWEVFNCG-SOOODHPQSA-N. The full InChI is InChI=1S/C24H29N3O3.C20H23N3O6.C8H9N3.C6H15N.2CH4/c1-24(2,3)30-23(29)27-16-19-7-5-4-6-17(19)8-10-20(28)11-9-18-12-14-25-22-21(18)13-15-26-22;1-20(2,3)29-19(25)22-13-15-7-5-4-6-14(15)12-21-18(24)28-17-10-8-16(9-11-17)23(26)27;9-5-6-1-3-10-8-7(6)2-4-11-8;1-4-7(5-2)6-3;;/h4-7,12-15H,8-11,16H2,1-3H3,(H,25,26)(H,27,29);4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25);1-4H,5,9H2,(H,10,11);4-6H2,1-3H3;2*1H4/i;;;;2*1D.
What are the key properties of tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?
tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine has a molecular weight of 1091.41 g/mol, XLogP of 12.27, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;N,N-diethylethanamine;(4-nitrophenyl) N-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine is sourced from PubChem (CID 160633728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).