1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride

C40H43Cl3N10O5 — CID 162005113

About 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride

1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride (PubChem CID 162005113) has the molecular formula C40H43Cl3N10O5 and a molecular weight of 850.21 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride
• PubChem CID: 162005113
• Molecular Formula: C40H43Cl3N10O5
• Molecular Weight: 850.21 g/mol
• Exact Mass: 848.25
• IUPAC Name: 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride
• SMILES: C.Cc1cccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.Cl.NCc1ccnc2[nH]cc(Cl)c12.Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1
• InChI: InChI=1S/C16H16ClN5O.C15H14N2O4.C8H8ClN3.CH4.ClH/c17-13-9-20-15-14(13)11(4-5-19-15)8-22-16(23)21-7-10-2-1-3-12(18)6-10;1-11-3-2-4-12(9-11)10-16-15(18)21-14-7-5-13(6-8-14)17(19)20;9-6-4-12-8-7(6)5(3-10)1-2-11-8;;/h1-6,9H,7-8,18H2,(H,19,20)(H2,21,22,23);2-9H,10H2,1H3,(H,16,18);1-2,4H,3,10H2,(H,11,12);1H4;1H
• InChIKey: MJVQRKYIQLSODU-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 232.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.21
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride?

The IUPAC name of 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride (CID 162005113) is 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride is C.Cc1cccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.Cl.NCc1ccnc2[nH]cc(Cl)c12.Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride?

The InChIKey is MJVQRKYIQLSODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O.C15H14N2O4.C8H8ClN3.CH4.ClH/c17-13-9-20-15-14(13)11(4-5-19-15)8-22-16(23)21-7-10-2-1-3-12(18)6-10;1-11-3-2-4-12(9-11)10-16-15(18)21-14-7-5-13(6-8-14)17(19)20;9-6-4-12-8-7(6)5(3-10)1-2-11-8;;/h1-6,9H,7-8,18H2,(H,19,20)(H2,21,22,23);2-9H,10H2,1H3,(H,16,18);1-2,4H,3,10H2,(H,11,12);1H4;1H.

What are the key properties of 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride?

1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride has a molecular weight of 850.21 g/mol, XLogP of 8.72, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride is sourced from PubChem (CID 162005113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).