2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid

C28H29Cl2N5O2 — CID 155413961

About 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid

2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid (PubChem CID 155413961) has the molecular formula C28H29Cl2N5O2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid
• PubChem CID: 155413961
• Molecular Formula: C28H29Cl2N5O2
• Molecular Weight: 538.48 g/mol
• Exact Mass: 537.17
• IUPAC Name: 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid
• SMILES: CCN1CCC(c2ccc(-c3cc(Cl)c4cn(C(C(=O)O)c5ncn6c5CCC6)nc4c3Cl)cc2)CC1
• InChI: InChI=1S/C28H29Cl2N5O2/c1-2-33-12-9-18(10-13-33)17-5-7-19(8-6-17)20-14-22(29)21-15-35(32-25(21)24(20)30)27(28(36)37)26-23-4-3-11-34(23)16-31-26/h5-8,14-16,18,27H,2-4,9-13H2,1H3,(H,36,37)
• InChIKey: RBNGWKUGNXMORO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 76.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid?

The IUPAC name of 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid (CID 155413961) is 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid.

What is the SMILES notation for 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid?

The canonical SMILES for 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid is CCN1CCC(c2ccc(-c3cc(Cl)c4cn(C(C(=O)O)c5ncn6c5CCC6)nc4c3Cl)cc2)CC1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid?

The InChIKey is RBNGWKUGNXMORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O2/c1-2-33-12-9-18(10-13-33)17-5-7-19(8-6-17)20-14-22(29)21-15-35(32-25(21)24(20)30)27(28(36)37)26-23-4-3-11-34(23)16-31-26/h5-8,14-16,18,27H,2-4,9-13H2,1H3,(H,36,37).

What are the key properties of 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid?

2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid has a molecular weight of 538.48 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dichloro-6-[4-(1-ethylpiperidin-4-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid is sourced from PubChem (CID 155413961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).