2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid

C36H38FN5O3S — CID 123920706

About 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 123920706) has the molecular formula C36H38FN5O3S and a molecular weight of 639.80 g/mol. Its IUPAC name is 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
• PubChem CID: 123920706
• Molecular Formula: C36H38FN5O3S
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.27
• IUPAC Name: 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
• SMILES: C=C(SN=C(c1cc2c(-c3cc(F)c4c(c3C)CCCO4)c(CC(=O)O)c(C)nc2n1C)C(C)CC)c1ccc2c(cnn2C)c1
• InChI: InChI=1S/C36H38FN5O3S/c1-8-19(2)34(40-46-22(5)23-11-12-30-24(14-23)18-38-42(30)7)31-16-28-33(27(17-32(43)44)21(4)39-36(28)41(31)6)26-15-29(37)35-25(20(26)3)10-9-13-45-35/h11-12,14-16,18-19H,5,8-10,13,17H2,1-4,6-7H3,(H,43,44)
• InChIKey: WITKVFXUNUIQQE-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 123920706) is 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is C=C(SN=C(c1cc2c(-c3cc(F)c4c(c3C)CCCO4)c(CC(=O)O)c(C)nc2n1C)C(C)CC)c1ccc2c(cnn2C)c1.

What is the InChIKey of 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The InChIKey is WITKVFXUNUIQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O3S/c1-8-19(2)34(40-46-22(5)23-11-12-30-24(14-23)18-38-42(30)7)31-16-28-33(27(17-32(43)44)21(4)39-36(28)41(31)6)26-15-29(37)35-25(20(26)3)10-9-13-45-35/h11-12,14-16,18-19H,5,8-10,13,17H2,1-4,6-7H3,(H,43,44).

What are the key properties of 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 639.80 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[C-butan-2-yl-N-[1-(1-methylindazol-5-yl)ethenylsulfanyl]carbonimidoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123920706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).