tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

C56H77N9O7 — CID 157227819

About tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine (PubChem CID 157227819) has the molecular formula C56H77N9O7 and a molecular weight of 990.30 g/mol. Its IUPAC name is tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
• PubChem CID: 157227819
• Molecular Formula: C56H77N9O7
• Molecular Weight: 990.30 g/mol
• Exact Mass: 989.61
• IUPAC Name: tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
• SMILES: CC(C)(C)OC(=O)Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.CCN(C(C)C)C(C)C.Cc1cccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.NCc1ccnc2[nH]ccc12.[2H]C.[2H]C
• InChI: InChI=1S/C23H27N3O3.C15H14N2O4.C8H9N3.C8H19N.2CH4/c1-23(2,3)29-22(28)26-18-6-4-5-16(15-18)7-9-19(27)10-8-17-11-13-24-21-20(17)12-14-25-21;1-11-3-2-4-12(9-11)10-16-15(18)21-14-7-5-13(6-8-14)17(19)20;9-5-6-1-3-10-8-7(6)2-4-11-8;1-6-9(7(2)3)8(4)5;;/h4-6,11-15H,7-10H2,1-3H3,(H,24,25)(H,26,28);2-9H,10H2,1H3,(H,16,18);1-4H,5,9H2,(H,10,11);7-8H,6H2,1-5H3;2*1H4/i;;;;2*1D
• InChIKey: ATTBIEIBWOAACV-SOOODHPQSA-N
• XLogP: 12.66
• TPSA: 223.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.30
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The IUPAC name of tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine (CID 157227819) is tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine.

What is the SMILES notation for tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The canonical SMILES for tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine is CC(C)(C)OC(=O)Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.CCN(C(C)C)C(C)C.Cc1cccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.NCc1ccnc2[nH]ccc12.[2H]C.[2H]C.

What is the InChIKey of tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The InChIKey is ATTBIEIBWOAACV-SOOODHPQSA-N. The full InChI is InChI=1S/C23H27N3O3.C15H14N2O4.C8H9N3.C8H19N.2CH4/c1-23(2,3)29-22(28)26-18-6-4-5-16(15-18)7-9-19(27)10-8-17-11-13-24-21-20(17)12-14-25-21;1-11-3-2-4-12(9-11)10-16-15(18)21-14-7-5-13(6-8-14)17(19)20;9-5-6-1-3-10-8-7(6)2-4-11-8;1-6-9(7(2)3)8(4)5;;/h4-6,11-15H,7-10H2,1-3H3,(H,24,25)(H,26,28);2-9H,10H2,1H3,(H,16,18);1-4H,5,9H2,(H,10,11);7-8H,6H2,1-5H3;2*1H4/i;;;;2*1D.

What are the key properties of tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine has a molecular weight of 990.30 g/mol, XLogP of 12.66, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]carbamate;deuteriomethane;N-ethyl-N-propan-2-ylpropan-2-amine;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine is sourced from PubChem (CID 157227819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).