bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane

C88H104ClFN16O21 — CID 158835453

About bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane

bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane (PubChem CID 158835453) has the molecular formula C88H104ClFN16O21 and a molecular weight of 1776.34 g/mol. Its IUPAC name is bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane.

Molecular Properties

• Compound Name: bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane
• PubChem CID: 158835453
• Molecular Formula: C88H104ClFN16O21
• Molecular Weight: 1776.34 g/mol
• Exact Mass: 1774.72
• IUPAC Name: bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane
• SMILES: C.C1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CC(=O)N4CCC)ncc2OC)c1.COCCN.COCCN1C(=O)Cc2cc(N)ccc21.COCCN1C(=O)Cc2cc(N)ccc21.COCCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.O=C(O)Cc1cc([N+](=O)[O-])ccc1F
• InChI: InChI=1S/C25H25N5O4.C14H12ClN3O3.C11H12N2O4.2C11H14N2O2.C8H6FNO4.C4H8O.C3H9NO.CH4/c1-4-11-30-20-10-9-18(12-16(20)13-23(30)32)28-25-26-15-21(33-3)24(29-25)34-19-8-6-7-17(14-19)27-22(31)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-17-5-4-12-10-3-2-9(13(15)16)6-8(10)7-11(12)14;2*1-15-5-4-13-10-3-2-9(12)6-8(10)7-11(13)14;9-7-2-1-6(10(13)14)3-5(7)4-8(11)12;1-2-4-5-3-1;1-5-3-2-4;/h5-10,12,14-15H,2,4,11,13H2,1,3H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);2-3,6H,4-5,7H2,1H3;2*2-3,6H,4-5,7,12H2,1H3;1-3H,4H2,(H,11,12);1-4H2;2-4H2,1H3;1H4
• InChIKey: IXOPLXWAWHFNOP-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 487.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.34
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane?

The IUPAC name of bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane (CID 158835453) is bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane.

What is the SMILES notation for bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane?

The canonical SMILES for bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane is C.C1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CC(=O)N4CCC)ncc2OC)c1.COCCN.COCCN1C(=O)Cc2cc(N)ccc21.COCCN1C(=O)Cc2cc(N)ccc21.COCCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.O=C(O)Cc1cc([N+](=O)[O-])ccc1F.

What is the InChIKey of bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane?

The InChIKey is IXOPLXWAWHFNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4.C14H12ClN3O3.C11H12N2O4.2C11H14N2O2.C8H6FNO4.C4H8O.C3H9NO.CH4/c1-4-11-30-20-10-9-18(12-16(20)13-23(30)32)28-25-26-15-21(33-3)24(29-25)34-19-8-6-7-17(14-19)27-22(31)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-17-5-4-12-10-3-2-9(13(15)16)6-8(10)7-11(12)14;2*1-15-5-4-13-10-3-2-9(12)6-8(10)7-11(13)14;9-7-2-1-6(10(13)14)3-5(7)4-8(11)12;1-2-4-5-3-1;1-5-3-2-4;/h5-10,12,14-15H,2,4,11,13H2,1,3H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);2-3,6H,4-5,7H2,1H3;2*2-3,6H,4-5,7,12H2,1H3;1-3H,4H2,(H,11,12);1-4H2;2-4H2,1H3;1H4.

What are the key properties of bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane?

bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane has a molecular weight of 1776.34 g/mol, XLogP of 12.62, 29 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-amino-1-(2-methoxyethyl)-3H-indol-2-one);N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2-(2-fluoro-5-nitrophenyl)acetic acid;methane;2-methoxyethanamine;1-(2-methoxyethyl)-5-nitro-3H-indol-2-one;N-[3-[5-methoxy-2-[(2-oxo-1-propyl-3H-indol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane is sourced from PubChem (CID 158835453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).